(2S)-2-[[(2R)-2-[[hydroxy-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid

C31H37N2O7P — CID 70145485

IUPAC(2S)-2-[[(2R)-2-[[hydroxy-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)Cc1ccccc1NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C31H37N2O7P/c1-21(29(35)36)32-28(34)26(18-22-14-16-24(17-15-22)23-10-6-5-7-11-23)20-41(38,39)19-25-12-8-9-13-27(25)33-30(37)40-31(2,3)4/h5-17,21,26H,18-20H2,1-4H3,(H,32,34)(H,33,37)(H,35,36)(H,38,39)/t21-,26-/m0/s1
InChIKeyCXJOWUDQFYEFQT-LVXARBLLSA-N
MW580.62 g/mol
LogP5.92
Rot. Bonds11

About (2S)-2-[[(2R)-2-[[hydroxy-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid

(2S)-2-[[(2R)-2-[[hydroxy-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid (PubChem CID 70145485) has the molecular formula C31H37N2O7P and a molecular weight of 580.62 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[hydroxy-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[[hydroxy-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
PubChem CID70145485
Molecular FormulaC31H37N2O7P
Molecular Weight580.62 g/mol
Exact Mass580.23
IUPAC Name(2S)-2-[[(2R)-2-[[hydroxy-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)Cc1ccccc1NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C31H37N2O7P/c1-21(29(35)36)32-28(34)26(18-22-14-16-24(17-15-22)23-10-6-5-7-11-23)20-41(38,39)19-25-12-8-9-13-27(25)33-30(37)40-31(2,3)4/h5-17,21,26H,18-20H2,1-4H3,(H,32,34)(H,33,37)(H,35,36)(H,38,39)/t21-,26-/m0/s1
InChIKeyCXJOWUDQFYEFQT-LVXARBLLSA-N
XLogP5.92
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.62
LogP ≤ 55.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 70146309
2-[[2-benzyl-3-[butyl(hydroxy)phosphoryl]propanoyl]amino]propanoic acid
CID 70445901
(2S)-2-[[2-benzyl-3-[butyl(hydroxy)phosphoryl]propanoyl]amino]propanoic acid
CID 70445902
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
2-[[(2S)-2-[[1-(2-methylpropanoyloxy)ethoxy-[1-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]ethyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 143929281
tert-butyl N-[2-(3-hydroxypropyl)phenyl]carbamate
CID 23021010
(2S)-2-[[(2R)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 122406305
(2S,3S)-2-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoic acid
CID 166751515
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817
tert-butyl N-[2-[(propan-2-ylamino)methyl]phenyl]carbamate
CID 59237466
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 58027482
tert-butyl N-[2-[[4-[4-hydroxy-2-(phenylcarbamoyl)butyl]benzoyl]amino]phenyl]carbamate
CID 58001205

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[hydroxy-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[[hydroxy-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid (CID 70145485) is (2S)-2-[[(2R)-2-[[hydroxy-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[[hydroxy-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[[hydroxy-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)Cc1ccccc1NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-[[hydroxy-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid?
The InChIKey is CXJOWUDQFYEFQT-LVXARBLLSA-N. The full InChI is InChI=1S/C31H37N2O7P/c1-21(29(35)36)32-28(34)26(18-22-14-16-24(17-15-22)23-10-6-5-7-11-23)20-41(38,39)19-25-12-8-9-13-27(25)33-30(37)40-31(2,3)4/h5-17,21,26H,18-20H2,1-4H3,(H,32,34)(H,33,37)(H,35,36)(H,38,39)/t21-,26-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[[hydroxy-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid?
(2S)-2-[[(2R)-2-[[hydroxy-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid has a molecular weight of 580.62 g/mol, XLogP of 5.92, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[[hydroxy-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 70145485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).