2-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]benzoic acid;3-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]benzoic acid;ethane;[hydroxy-(2-methoxycarbonylphenyl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;[hydroxy-(3-methoxycarbonylphenyl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium

C83H107N5O38P5+ — CID 158587401

IUPAC2-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]benzoic acid;3-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]benzoic acid;ethane;[hydroxy-(2-methoxycarbonylphenyl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;[hydroxy-(3-methoxycarbonylphenyl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium
SMILESCC.COC(=O)[C@H](CC[P+](=O)O)NC(=O)OCc1ccccc1.COC(=O)c1cccc(C(O)P(=O)(O)CC[C@H](NC(=O)OCc2ccccc2)C(=O)OC)c1.COC(=O)c1ccccc1C(O)P(=O)(O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC.N[C@@H](CCP(=O)(O)C(O)c1cccc(C(=O)O)c1)C(=O)O.N[C@@H](CCP(=O)(O)C(O)c1ccccc1C(=O)O)C(=O)O
InChIInChI=1S/2C22H26NO9P.C13H16NO6P.2C12H16NO7P.C2H6/c1-30-19(24)16-10-6-7-11-17(16)21(26)33(28,29)13-12-18(20(25)31-2)23-22(27)32-14-15-8-4-3-5-9-15;1-30-19(24)16-9-6-10-17(13-16)21(26)33(28,29)12-11-18(20(25)31-2)23-22(27)32-14-15-7-4-3-5-8-15;1-19-12(15)11(7-8-21(17)18)14-13(16)20-9-10-5-3-2-4-6-10;13-9(11(16)17)4-5-21(19,20)12(18)8-3-1-2-7(6-8)10(14)15;13-9(11(16)17)5-6-21(19,20)12(18)8-4-2-1-3-7(8)10(14)15;1-2/h3-11,18,21,26H,12-14H2,1-2H3,(H,23,27)(H,28,29);3-10,13,18,21,26H,11-12,14H2,1-2H3,(H,23,27)(H,28,29);2-6,11H,7-9H2,1H3,(H-,14,16,17,18);1-3,6,9,12,18H,4-5,13H2,(H,14,15)(H,16,17)(H,19,20);1-4,9,12,18H,5-6,13H2,(H,14,15)(H,16,17)(H,19,20);1-2H3/p+1/t2*18-,21?;11-;2*9-,12?;/m00000./s1
InChIKeyYQGXTEARYQFPRT-CGZCUSSESA-O
MW1937.64 g/mol
LogP8.69
Rot. Bonds41

About 2-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]benzoic acid;3-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]benzoic acid;ethane;[hydroxy-(2-methoxycarbonylphenyl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;[hydroxy-(3-methoxycarbonylphenyl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium

2-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]benzoic acid;3-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]benzoic acid;ethane;[hydroxy-(2-methoxycarbonylphenyl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;[hydroxy-(3-methoxycarbonylphenyl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium (PubChem CID 158587401) has the molecular formula C83H107N5O38P5+ and a molecular weight of 1937.64 g/mol. Its IUPAC name is 2-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]benzoic acid;3-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]benzoic acid;ethane;[hydroxy-(2-methoxycarbonylphenyl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;[hydroxy-(3-methoxycarbonylphenyl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium.

Molecular Properties

Compound Name2-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]benzoic acid;3-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]benzoic acid;ethane;[hydroxy-(2-methoxycarbonylphenyl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;[hydroxy-(3-methoxycarbonylphenyl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium
PubChem CID158587401
Molecular FormulaC83H107N5O38P5+
Molecular Weight1937.64 g/mol
Exact Mass1936.53
IUPAC Name2-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]benzoic acid;3-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]benzoic acid;ethane;[hydroxy-(2-methoxycarbonylphenyl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;[hydroxy-(3-methoxycarbonylphenyl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium
SMILESCC.COC(=O)[C@H](CC[P+](=O)O)NC(=O)OCc1ccccc1.COC(=O)c1cccc(C(O)P(=O)(O)CC[C@H](NC(=O)OCc2ccccc2)C(=O)OC)c1.COC(=O)c1ccccc1C(O)P(=O)(O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC.N[C@@H](CCP(=O)(O)C(O)c1cccc(C(=O)O)c1)C(=O)O.N[C@@H](CCP(=O)(O)C(O)c1ccccc1C(=O)O)C(=O)O
InChIInChI=1S/2C22H26NO9P.C13H16NO6P.2C12H16NO7P.C2H6/c1-30-19(24)16-10-6-7-11-17(16)21(26)33(28,29)13-12-18(20(25)31-2)23-22(27)32-14-15-8-4-3-5-9-15;1-30-19(24)16-9-6-10-17(13-16)21(26)33(28,29)12-11-18(20(25)31-2)23-22(27)32-14-15-7-4-3-5-8-15;1-19-12(15)11(7-8-21(17)18)14-13(16)20-9-10-5-3-2-4-6-10;13-9(11(16)17)4-5-21(19,20)12(18)8-3-1-2-7(6-8)10(14)15;13-9(11(16)17)5-6-21(19,20)12(18)8-4-2-1-3-7(8)10(14)15;1-2/h3-11,18,21,26H,12-14H2,1-2H3,(H,23,27)(H,28,29);3-10,13,18,21,26H,11-12,14H2,1-2H3,(H,23,27)(H,28,29);2-6,11H,7-9H2,1H3,(H-,14,16,17,18);1-3,6,9,12,18H,4-5,13H2,(H,14,15)(H,16,17)(H,19,20);1-4,9,12,18H,5-6,13H2,(H,14,15)(H,16,17)(H,19,20);1-2H3/p+1/t2*18-,21?;11-;2*9-,12?;/m00000./s1
InChIKeyYQGXTEARYQFPRT-CGZCUSSESA-O
XLogP8.69
TPSA715.15 Ų
H-Bond Donors18
H-Bond Acceptors31
Rotatable Bonds41
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001937.64
LogP ≤ 58.69
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]benzoic acid;3-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]benzoic acid;ethane;[hydroxy-(2-methoxycarbonylphenyl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;[hydroxy-(3-methoxycarbonylphenyl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium with MolForge

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Related Compounds

[hydroxy-(4-methoxy-3-nitrophenyl)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
CID 90994841
[hydroxy-[3-nitro-4-(trifluoromethyl)phenyl]methyl]-[(3R)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
CID 91295527
methyl 3-[(1R,2S)-1-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butyl]benzoate
CID 139886088
[[4-(2-ethoxy-2-oxoethoxy)-3-(trifluoromethyl)phenyl]-hydroxymethyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
CID 71014435
(2S)-2-amino-4-[[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-hydroxyphosphoryl]butanoic acid;(2S)-2-amino-4-[hydroxy-[hydroxy-(5-nitrofuran-2-yl)methyl]phosphoryl]butanoic acid;[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium;[hydroxy-(5-nitrofuran-2-yl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;methane;3-methylpenta-1,4-diene
CID 161409499
methyl 5-hydroxy-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 166446758
methyl 3-[(1R,2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propyl]benzoate
CID 139886074
methyl (2S)-5-oxo-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 15382400
[(3R)-3-(cyclohexatrienylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-hydroxy-oxophosphanium
CID 91145066
7-O-benzyl 1-O-methyl (2S,6R)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate
CID 12045550
benzyl (2R)-4-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)butanoate
CID 139327227
7-O-benzyl 1-O-methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate;hydrochloride
CID 69169633

Frequently Asked Questions

What is the IUPAC name of 2-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]benzoic acid;3-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]benzoic acid;ethane;[hydroxy-(2-methoxycarbonylphenyl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;[hydroxy-(3-methoxycarbonylphenyl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium?
The IUPAC name of 2-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]benzoic acid;3-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]benzoic acid;ethane;[hydroxy-(2-methoxycarbonylphenyl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;[hydroxy-(3-methoxycarbonylphenyl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium (CID 158587401) is 2-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]benzoic acid;3-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]benzoic acid;ethane;[hydroxy-(2-methoxycarbonylphenyl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;[hydroxy-(3-methoxycarbonylphenyl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium.
What is the SMILES notation for 2-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]benzoic acid;3-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]benzoic acid;ethane;[hydroxy-(2-methoxycarbonylphenyl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;[hydroxy-(3-methoxycarbonylphenyl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium?
The canonical SMILES for 2-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]benzoic acid;3-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]benzoic acid;ethane;[hydroxy-(2-methoxycarbonylphenyl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;[hydroxy-(3-methoxycarbonylphenyl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium is CC.COC(=O)[C@H](CC[P+](=O)O)NC(=O)OCc1ccccc1.COC(=O)c1cccc(C(O)P(=O)(O)CC[C@H](NC(=O)OCc2ccccc2)C(=O)OC)c1.COC(=O)c1ccccc1C(O)P(=O)(O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC.N[C@@H](CCP(=O)(O)C(O)c1cccc(C(=O)O)c1)C(=O)O.N[C@@H](CCP(=O)(O)C(O)c1ccccc1C(=O)O)C(=O)O.
What is the InChIKey of 2-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]benzoic acid;3-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]benzoic acid;ethane;[hydroxy-(2-methoxycarbonylphenyl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;[hydroxy-(3-methoxycarbonylphenyl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium?
The InChIKey is YQGXTEARYQFPRT-CGZCUSSESA-O. The full InChI is InChI=1S/2C22H26NO9P.C13H16NO6P.2C12H16NO7P.C2H6/c1-30-19(24)16-10-6-7-11-17(16)21(26)33(28,29)13-12-18(20(25)31-2)23-22(27)32-14-15-8-4-3-5-9-15;1-30-19(24)16-9-6-10-17(13-16)21(26)33(28,29)12-11-18(20(25)31-2)23-22(27)32-14-15-7-4-3-5-8-15;1-19-12(15)11(7-8-21(17)18)14-13(16)20-9-10-5-3-2-4-6-10;13-9(11(16)17)4-5-21(19,20)12(18)8-3-1-2-7(6-8)10(14)15;13-9(11(16)17)5-6-21(19,20)12(18)8-4-2-1-3-7(8)10(14)15;1-2/h3-11,18,21,26H,12-14H2,1-2H3,(H,23,27)(H,28,29);3-10,13,18,21,26H,11-12,14H2,1-2H3,(H,23,27)(H,28,29);2-6,11H,7-9H2,1H3,(H-,14,16,17,18);1-3,6,9,12,18H,4-5,13H2,(H,14,15)(H,16,17)(H,19,20);1-4,9,12,18H,5-6,13H2,(H,14,15)(H,16,17)(H,19,20);1-2H3/p+1/t2*18-,21?;11-;2*9-,12?;/m00000./s1.
What are the key properties of 2-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]benzoic acid;3-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]benzoic acid;ethane;[hydroxy-(2-methoxycarbonylphenyl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;[hydroxy-(3-methoxycarbonylphenyl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium?
2-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]benzoic acid;3-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]benzoic acid;ethane;[hydroxy-(2-methoxycarbonylphenyl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;[hydroxy-(3-methoxycarbonylphenyl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium has a molecular weight of 1937.64 g/mol, XLogP of 8.69, 41 rotatable bonds, 18 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]benzoic acid;3-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]benzoic acid;ethane;[hydroxy-(2-methoxycarbonylphenyl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;[hydroxy-(3-methoxycarbonylphenyl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium is sourced from PubChem (CID 158587401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).