(2S)-2-[[(2R)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid

C27H31N2O5P — CID 122406305

IUPAC(2S)-2-[[(2R)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid
SMILESC[C@H](N)P(=O)(O)CC(Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C27H31N2O5P/c1-19(28)35(33,34)18-24(16-21-12-14-23(15-13-21)22-10-6-3-7-11-22)26(30)29-25(27(31)32)17-20-8-4-2-5-9-20/h2-15,19,24-25H,16-18,28H2,1H3,(H,29,30)(H,31,32)(H,33,34)/t19-,24?,25+/m1/s1
InChIKeyYXKSGWYTMCYAQI-LOOXXMCZSA-N
MW494.53 g/mol
LogP3.90
Rot. Bonds11

About (2S)-2-[[(2R)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 122406305) has the molecular formula C27H31N2O5P and a molecular weight of 494.53 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid
PubChem CID122406305
Molecular FormulaC27H31N2O5P
Molecular Weight494.53 g/mol
Exact Mass494.20
IUPAC Name(2S)-2-[[(2R)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid
SMILESC[C@H](N)P(=O)(O)CC(Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C27H31N2O5P/c1-19(28)35(33,34)18-24(16-21-12-14-23(15-13-21)22-10-6-3-7-11-22)26(30)29-25(27(31)32)17-20-8-4-2-5-9-20/h2-15,19,24-25H,16-18,28H2,1H3,(H,29,30)(H,31,32)(H,33,34)/t19-,24?,25+/m1/s1
InChIKeyYXKSGWYTMCYAQI-LOOXXMCZSA-N
XLogP3.90
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2R)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-1-[[(2S)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]propyl]azanium bromide
CID 10649442
[(R)-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]-phenylmethyl]azanium bromide
CID 10792997
1-aminoethyl-[3-[[4-(1-ethoxycarbonyloxyethoxy)-3-methyl-4-oxobutan-2-yl]amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]phosphinic acid
CID 91129964
2-(2-methylpropanoylamino)-3-(4-phenylphenyl)propanoic acid
CID 46842238
(2S)-2-[[(2S)-3-methyl-2-(phosphonomethylamino)butanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10071569
[(1R)-1-[[(2R)-2-benzyl-3-[[(1S)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]ethyl]azanium bromide
CID 10841834
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
2-[[hydroxy-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid
CID 10719553
(2S)-2-[[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]hexanoic acid
CID 135369937
(2R)-2-[(3-amino-2-methylbutanoyl)amino]-3-phenylpropanoic acid
CID 104902011
(2S)-2-[[(2S)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 175824879

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid (CID 122406305) is (2S)-2-[[(2R)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid is C[C@H](N)P(=O)(O)CC(Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is YXKSGWYTMCYAQI-LOOXXMCZSA-N. The full InChI is InChI=1S/C27H31N2O5P/c1-19(28)35(33,34)18-24(16-21-12-14-23(15-13-21)22-10-6-3-7-11-22)26(30)29-25(27(31)32)17-20-8-4-2-5-9-20/h2-15,19,24-25H,16-18,28H2,1H3,(H,29,30)(H,31,32)(H,33,34)/t19-,24?,25+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2R)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 494.53 g/mol, XLogP of 3.90, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 122406305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).