(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

C37H47N2O9P — CID 70146309

IUPAC(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
SMILESCC(=O)O[C@H](OP(=O)(Cc1ccccc1NC(=O)OC(C)(C)C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)O)C(C)C
InChIInChI=1S/C37H47N2O9P/c1-24(2)35(46-26(4)40)48-49(45,22-30-15-11-12-16-32(30)39-36(44)47-37(5,6)7)23-31(33(41)38-25(3)34(42)43)21-27-17-19-29(20-18-27)28-13-9-8-10-14-28/h8-20,24-25,31,35H,21-23H2,1-7H3,(H,38,41)(H,39,44)(H,42,43)/t25-,31+,35+,49?/m0/s1
InChIKeyBUMWVJVRRFQCBL-MGHZXMBRSA-N
MW694.76 g/mol
LogP7.49
Rot. Bonds15

About (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

(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 (PubChem CID 70146309) has the molecular formula C37H47N2O9P and a molecular weight of 694.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70146309
Molecular FormulaC37H47N2O9P
Molecular Weight694.76 g/mol
Exact Mass694.30
IUPAC Name(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
SMILESCC(=O)O[C@H](OP(=O)(Cc1ccccc1NC(=O)OC(C)(C)C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)O)C(C)C
InChIInChI=1S/C37H47N2O9P/c1-24(2)35(46-26(4)40)48-49(45,22-30-15-11-12-16-32(30)39-36(44)47-37(5,6)7)23-31(33(41)38-25(3)34(42)43)21-27-17-19-29(20-18-27)28-13-9-8-10-14-28/h8-20,24-25,31,35H,21-23H2,1-7H3,(H,38,41)(H,39,44)(H,42,43)/t25-,31+,35+,49?/m0/s1
InChIKeyBUMWVJVRRFQCBL-MGHZXMBRSA-N
XLogP7.49
TPSA157.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.76
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(2S)-2-[[(2R)-2-[[hydroxy-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 70145485
2-[[(2S)-2-[[1-(2-methylpropanoyloxy)ethoxy-[1-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]ethyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 143929281
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
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
(4S)-4-iodo-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pentanoic acid
CID 89422577
tert-butyl N-[(2S)-3-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl]carbamate
CID 101125386
(2S)-2-[[(2R)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 122406305
tert-butyl N-[2-(3-hydroxypropyl)phenyl]carbamate
CID 23021010
2-[[2-benzyl-3-[butyl(hydroxy)phosphoryl]propanoyl]amino]propanoic acid
CID 70445901

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)O[C@H](OP(=O)(Cc1ccccc1NC(=O)OC(C)(C)C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)O)C(C)C.
What is the InChIKey of (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?
The InChIKey is BUMWVJVRRFQCBL-MGHZXMBRSA-N. The full InChI is InChI=1S/C37H47N2O9P/c1-24(2)35(46-26(4)40)48-49(45,22-30-15-11-12-16-32(30)39-36(44)47-37(5,6)7)23-31(33(41)38-25(3)34(42)43)21-27-17-19-29(20-18-27)28-13-9-8-10-14-28/h8-20,24-25,31,35H,21-23H2,1-7H3,(H,38,41)(H,39,44)(H,42,43)/t25-,31+,35+,49?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 694.76 g/mol, XLogP of 7.49, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70146309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).