(2S)-2-[[(1S)-1-carboxy-2-(4-hydroxy-3-methylphenyl)ethyl]carbamoylamino]pentanedioic acid;methane;2-(phosphonomethyl)pentanedioic acid

C23H35N2O15P — CID 159450605

IUPAC(2S)-2-[[(1S)-1-carboxy-2-(4-hydroxy-3-methylphenyl)ethyl]carbamoylamino]pentanedioic acid;methane;2-(phosphonomethyl)pentanedioic acid
SMILESC.Cc1cc(C[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)ccc1O.O=C(O)CCC(CP(=O)(O)O)C(=O)O
InChIInChI=1S/C16H20N2O8.C6H11O7P.CH4/c1-8-6-9(2-4-12(8)19)7-11(15(24)25)18-16(26)17-10(14(22)23)3-5-13(20)21;7-5(8)2-1-4(6(9)10)3-14(11,12)13;/h2,4,6,10-11,19H,3,5,7H2,1H3,(H,20,21)(H,22,23)(H,24,25)(H2,17,18,26);4H,1-3H2,(H,7,8)(H,9,10)(H2,11,12,13);1H4/t10-,11-;;/m0../s1
InChIKeyLTIAWTOSKSPGIE-ULEGLUPFSA-N
MW610.51 g/mol
LogP0.68
Rot. Bonds15

About (2S)-2-[[(1S)-1-carboxy-2-(4-hydroxy-3-methylphenyl)ethyl]carbamoylamino]pentanedioic acid;methane;2-(phosphonomethyl)pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-2-(4-hydroxy-3-methylphenyl)ethyl]carbamoylamino]pentanedioic acid;methane;2-(phosphonomethyl)pentanedioic acid (PubChem CID 159450605) has the molecular formula C23H35N2O15P and a molecular weight of 610.51 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-2-(4-hydroxy-3-methylphenyl)ethyl]carbamoylamino]pentanedioic acid;methane;2-(phosphonomethyl)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-2-(4-hydroxy-3-methylphenyl)ethyl]carbamoylamino]pentanedioic acid;methane;2-(phosphonomethyl)pentanedioic acid
PubChem CID159450605
Molecular FormulaC23H35N2O15P
Molecular Weight610.51 g/mol
Exact Mass610.18
IUPAC Name(2S)-2-[[(1S)-1-carboxy-2-(4-hydroxy-3-methylphenyl)ethyl]carbamoylamino]pentanedioic acid;methane;2-(phosphonomethyl)pentanedioic acid
SMILESC.Cc1cc(C[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)ccc1O.O=C(O)CCC(CP(=O)(O)O)C(=O)O
InChIInChI=1S/C16H20N2O8.C6H11O7P.CH4/c1-8-6-9(2-4-12(8)19)7-11(15(24)25)18-16(26)17-10(14(22)23)3-5-13(20)21;7-5(8)2-1-4(6(9)10)3-14(11,12)13;/h2,4,6,10-11,19H,3,5,7H2,1H3,(H,20,21)(H,22,23)(H,24,25)(H2,17,18,26);4H,1-3H2,(H,7,8)(H,9,10)(H2,11,12,13);1H4/t10-,11-;;/m0../s1
InChIKeyLTIAWTOSKSPGIE-ULEGLUPFSA-N
XLogP0.68
TPSA305.39 Ų
H-Bond Donors10
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.51
LogP ≤ 50.68
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoic acid
CID 57173897
[4-[(2S)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]phenyl]azanide
CID 163850695
(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]pentanedioic acid
CID 61142501
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 73356106
2-[(3-hydroxy-4-methylbenzoyl)amino]pentanedioic acid
CID 60830283
2-[(3,4-dimethylphenyl)carbamoylamino]pentanedioic acid
CID 61189965
(2S)-2-[[(1S)-1-carboxy-5-[[8-[[5-carboxy-5-[[2-[[2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-methylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 156517396
(2S)-3-phenyl-2-[(1-phenyl-3-phosphonopropan-2-yl)carbamoylamino]propanoic acid
CID 70068223
2-[[1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid
CID 76666938
(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]pentanedioic acid
CID 61191038
(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
CID 154050999
5-[[(1S)-1-carboxy-2-(3-hydroxy-4-phosphonooxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 165117025

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-(4-hydroxy-3-methylphenyl)ethyl]carbamoylamino]pentanedioic acid;methane;2-(phosphonomethyl)pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-(4-hydroxy-3-methylphenyl)ethyl]carbamoylamino]pentanedioic acid;methane;2-(phosphonomethyl)pentanedioic acid (CID 159450605) is (2S)-2-[[(1S)-1-carboxy-2-(4-hydroxy-3-methylphenyl)ethyl]carbamoylamino]pentanedioic acid;methane;2-(phosphonomethyl)pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-2-(4-hydroxy-3-methylphenyl)ethyl]carbamoylamino]pentanedioic acid;methane;2-(phosphonomethyl)pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-2-(4-hydroxy-3-methylphenyl)ethyl]carbamoylamino]pentanedioic acid;methane;2-(phosphonomethyl)pentanedioic acid is C.Cc1cc(C[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)ccc1O.O=C(O)CCC(CP(=O)(O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-2-(4-hydroxy-3-methylphenyl)ethyl]carbamoylamino]pentanedioic acid;methane;2-(phosphonomethyl)pentanedioic acid?
The InChIKey is LTIAWTOSKSPGIE-ULEGLUPFSA-N. The full InChI is InChI=1S/C16H20N2O8.C6H11O7P.CH4/c1-8-6-9(2-4-12(8)19)7-11(15(24)25)18-16(26)17-10(14(22)23)3-5-13(20)21;7-5(8)2-1-4(6(9)10)3-14(11,12)13;/h2,4,6,10-11,19H,3,5,7H2,1H3,(H,20,21)(H,22,23)(H,24,25)(H2,17,18,26);4H,1-3H2,(H,7,8)(H,9,10)(H2,11,12,13);1H4/t10-,11-;;/m0../s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-2-(4-hydroxy-3-methylphenyl)ethyl]carbamoylamino]pentanedioic acid;methane;2-(phosphonomethyl)pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-2-(4-hydroxy-3-methylphenyl)ethyl]carbamoylamino]pentanedioic acid;methane;2-(phosphonomethyl)pentanedioic acid has a molecular weight of 610.51 g/mol, XLogP of 0.68, 15 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-2-(4-hydroxy-3-methylphenyl)ethyl]carbamoylamino]pentanedioic acid;methane;2-(phosphonomethyl)pentanedioic acid is sourced from PubChem (CID 159450605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).