(2S)-2-[hydroxy-[(1R)-2-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]phosphoryl]oxy-3-phenylpropanoic acid

C30H35N2O8P — CID 16741273

IUPAC(2S)-2-[hydroxy-[(1R)-2-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]phosphoryl]oxy-3-phenylpropanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)P(=O)(O)O[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C30H35N2O8P/c1-21(2)28(41(37,38)40-26(29(34)35)19-23-14-8-4-9-15-23)32-27(33)25(18-22-12-6-3-7-13-22)31-30(36)39-20-24-16-10-5-11-17-24/h3-17,21,25-26,28H,18-20H2,1-2H3,(H,31,36)(H,32,33)(H,34,35)(H,37,38)/t25-,26-,28+/m0/s1
InChIKeyNXIYKBRAJXXOLO-UNCTUWKVSA-N
MW582.59 g/mol
LogP4.52
Rot. Bonds14

About (2S)-2-[hydroxy-[(1R)-2-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]phosphoryl]oxy-3-phenylpropanoic acid

(2S)-2-[hydroxy-[(1R)-2-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]phosphoryl]oxy-3-phenylpropanoic acid (PubChem CID 16741273) has the molecular formula C30H35N2O8P and a molecular weight of 582.59 g/mol. Its IUPAC name is (2S)-2-[hydroxy-[(1R)-2-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]phosphoryl]oxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[hydroxy-[(1R)-2-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]phosphoryl]oxy-3-phenylpropanoic acid
PubChem CID16741273
Molecular FormulaC30H35N2O8P
Molecular Weight582.59 g/mol
Exact Mass582.21
IUPAC Name(2S)-2-[hydroxy-[(1R)-2-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]phosphoryl]oxy-3-phenylpropanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)P(=O)(O)O[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C30H35N2O8P/c1-21(2)28(41(37,38)40-26(29(34)35)19-23-14-8-4-9-15-23)32-27(33)25(18-22-12-6-3-7-13-22)31-30(36)39-20-24-16-10-5-11-17-24/h3-17,21,25-26,28H,18-20H2,1-2H3,(H,31,36)(H,32,33)(H,34,35)(H,37,38)/t25-,26-,28+/m0/s1
InChIKeyNXIYKBRAJXXOLO-UNCTUWKVSA-N
XLogP4.52
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.59
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

O-((-((N-(Phenylmethoxycarbonyl)alanyl)amino)ethyl)hydroxyphosphinyl)-3-phenylacetate
CID 5492457
O-(((1R)-((N-(Phenyl-methoxy-carbonyl)-alanyl)-amino)methyl)hydroxyphosphinyl)3-L-phenyllactate
CID 16741275
Carbobenzoxy-phenylalanyl(p)-leucyl-alanine
CID 5492587
[1-(1-Benzyl-3-Hydroxy-2-Oxo-Propylcarbamoyl)-2-Phenyl-Ethyl]-Carbamic Acid Benzyl Ester
CID 5289424
N-((Phenylmethoxy)carbonyl)-L-phenylalanyl-L-phenylalanine
CID 114619
Z-Phe-Leu-OH
CID 7272330
SB 204144
CID 124040
N-[(R)-({[(Benzyloxy)carbonyl]amino}methyl)(Hydroxy)phosphoryl]-L-Leucyl-L-Phenylalanine
CID 70680441
2-[[2-[[Hydroxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 10075331
Cbz-N(PO3H2)Phe-Leu-Ala-OH
CID 44291021
(R)-2-{(R)-2-[(S)-4-((S)-2-Benzyloxycarbonylamino-propionylamino)-2-hydroxy-3-oxo-5-phenyl-pentylamino]-3-phenyl-propionylamino}-3-methyl-butyric acid
CID 44336245
2-[[2-[[Hydroxy(phenylmethoxycarbonylaminomethyl)phosphoryl]methyl]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 14776280

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[hydroxy-[(1R)-2-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]phosphoryl]oxy-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[hydroxy-[(1R)-2-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]phosphoryl]oxy-3-phenylpropanoic acid (CID 16741273) is (2S)-2-[hydroxy-[(1R)-2-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]phosphoryl]oxy-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[hydroxy-[(1R)-2-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]phosphoryl]oxy-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[hydroxy-[(1R)-2-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]phosphoryl]oxy-3-phenylpropanoic acid is CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)P(=O)(O)O[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[hydroxy-[(1R)-2-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]phosphoryl]oxy-3-phenylpropanoic acid?
The InChIKey is NXIYKBRAJXXOLO-UNCTUWKVSA-N. The full InChI is InChI=1S/C30H35N2O8P/c1-21(2)28(41(37,38)40-26(29(34)35)19-23-14-8-4-9-15-23)32-27(33)25(18-22-12-6-3-7-13-22)31-30(36)39-20-24-16-10-5-11-17-24/h3-17,21,25-26,28H,18-20H2,1-2H3,(H,31,36)(H,32,33)(H,34,35)(H,37,38)/t25-,26-,28+/m0/s1.
What are the key properties of (2S)-2-[hydroxy-[(1R)-2-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]phosphoryl]oxy-3-phenylpropanoic acid?
(2S)-2-[hydroxy-[(1R)-2-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]phosphoryl]oxy-3-phenylpropanoic acid has a molecular weight of 582.59 g/mol, XLogP of 4.52, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[hydroxy-[(1R)-2-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]phosphoryl]oxy-3-phenylpropanoic acid is sourced from PubChem (CID 16741273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).