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

C21H25N2O8P — CID 16741275

IUPAC(2S)-2-[hydroxy-[[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]phosphoryl]oxy-3-phenylpropanoic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)NCP(=O)(O)O[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H25N2O8P/c1-15(23-21(27)30-13-17-10-6-3-7-11-17)19(24)22-14-32(28,29)31-18(20(25)26)12-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3,(H,22,24)(H,23,27)(H,25,26)(H,28,29)/t15-,18-/m0/s1
InChIKeyICACWKLCNCPHAM-YJBOKZPZSA-N
MW464.41 g/mol
LogP2.27
Rot. Bonds11

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

(2S)-2-[hydroxy-[[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]phosphoryl]oxy-3-phenylpropanoic acid (PubChem CID 16741275) has the molecular formula C21H25N2O8P and a molecular weight of 464.41 g/mol. Its IUPAC name is (2S)-2-[hydroxy-[[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]phosphoryl]oxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[hydroxy-[[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]phosphoryl]oxy-3-phenylpropanoic acid
PubChem CID16741275
Molecular FormulaC21H25N2O8P
Molecular Weight464.41 g/mol
Exact Mass464.13
IUPAC Name(2S)-2-[hydroxy-[[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]phosphoryl]oxy-3-phenylpropanoic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)NCP(=O)(O)O[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H25N2O8P/c1-15(23-21(27)30-13-17-10-6-3-7-11-17)19(24)22-14-32(28,29)31-18(20(25)26)12-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3,(H,22,24)(H,23,27)(H,25,26)(H,28,29)/t15-,18-/m0/s1
InChIKeyICACWKLCNCPHAM-YJBOKZPZSA-N
XLogP2.27
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[hydroxy-[[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]phosphoryl]oxy-3-phenylpropanoic acid with MolForge

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Related Compounds

O-((-((N-(Phenylmethoxycarbonyl)alanyl)amino)ethyl)hydroxyphosphinyl)-3-phenylacetate
CID 5492457
Carbobenzoxy-phenylalanyl(p)-leucyl-alanine
CID 5492587
Z-Phe-Leu-OH
CID 7272330
N-[(R)-({[(Benzyloxy)carbonyl]amino}methyl)(Hydroxy)phosphoryl]-L-Leucyl-L-Phenylalanine
CID 70680441
O-((((N-Phenyl-methoxy-carbonyl)-phenyl alanyl-carbonyl)amino)-isobutyl)hydroxy phosphinyl)-3-phenylacetic acid
CID 16741273
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
N-Benzyloxycarbonylphenylalanylalanine
CID 152128
2-[[2-[[Hydroxy(phenylmethoxycarbonylaminomethyl)phosphoryl]methyl]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 14776280
[(S)-1-((S)-3-Hydroxy-2-oxo-1-phenethyl-propylcarbamoyl)-3-methyl-butyl]-carbamic acid benzyl ester
CID 9980678
3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamino)-2-oxo-4-phenyl-butyric acid
CID 23240740
2-[[2-[[hydroxy-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 44287296

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[hydroxy-[[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]phosphoryl]oxy-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[hydroxy-[[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]phosphoryl]oxy-3-phenylpropanoic acid (CID 16741275) is (2S)-2-[hydroxy-[[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]phosphoryl]oxy-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[hydroxy-[[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]phosphoryl]oxy-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[hydroxy-[[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]phosphoryl]oxy-3-phenylpropanoic acid is C[C@H](NC(=O)OCc1ccccc1)C(=O)NCP(=O)(O)O[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[hydroxy-[[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]phosphoryl]oxy-3-phenylpropanoic acid?
The InChIKey is ICACWKLCNCPHAM-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H25N2O8P/c1-15(23-21(27)30-13-17-10-6-3-7-11-17)19(24)22-14-32(28,29)31-18(20(25)26)12-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3,(H,22,24)(H,23,27)(H,25,26)(H,28,29)/t15-,18-/m0/s1.
What are the key properties of (2S)-2-[hydroxy-[[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]phosphoryl]oxy-3-phenylpropanoic acid?
(2S)-2-[hydroxy-[[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]phosphoryl]oxy-3-phenylpropanoic acid has a molecular weight of 464.41 g/mol, XLogP of 2.27, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[hydroxy-[[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]phosphoryl]oxy-3-phenylpropanoic acid is sourced from PubChem (CID 16741275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).