(2S)-2-[[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]hexanoic acid

C30H36NO5P — CID 135369937

IUPAC(2S)-2-[[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)CCc1ccccc1)C(=O)O
InChIInChI=1S/C30H36NO5P/c1-2-3-14-28(30(33)34)31-29(32)27(22-37(35,36)20-19-23-10-6-4-7-11-23)21-24-15-17-26(18-16-24)25-12-8-5-9-13-25/h4-13,15-18,27-28H,2-3,14,19-22H2,1H3,(H,31,32)(H,33,34)(H,35,36)/t27-,28+/m1/s1
InChIKeyATNAYRNVTATRBU-IZLXSDGUSA-N
MW521.59 g/mol
LogP5.78
Rot. Bonds14

About (2S)-2-[[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]hexanoic acid

(2S)-2-[[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]hexanoic acid (PubChem CID 135369937) has the molecular formula C30H36NO5P and a molecular weight of 521.59 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]hexanoic acid
PubChem CID135369937
Molecular FormulaC30H36NO5P
Molecular Weight521.59 g/mol
Exact Mass521.23
IUPAC Name(2S)-2-[[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)CCc1ccccc1)C(=O)O
InChIInChI=1S/C30H36NO5P/c1-2-3-14-28(30(33)34)31-29(32)27(22-37(35,36)20-19-23-10-6-4-7-11-23)21-24-15-17-26(18-16-24)25-12-8-5-9-13-25/h4-13,15-18,27-28H,2-3,14,19-22H2,1H3,(H,31,32)(H,33,34)(H,35,36)/t27-,28+/m1/s1
InChIKeyATNAYRNVTATRBU-IZLXSDGUSA-N
XLogP5.78
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.59
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoic acid
CID 166751515
4-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid
CID 129195923
(2S)-2-[[2-benzyl-3-[butyl(hydroxy)phosphoryl]propanoyl]amino]propanoic acid
CID 70445902
2-[[2-benzyl-3-[butyl(hydroxy)phosphoryl]propanoyl]amino]propanoic acid
CID 70445901
[(2S)-3-[(1-cyclohexyl-2-methoxy-2-oxoethyl)amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-(2-phenylethyl)phosphinic acid
CID 137409338
(2S)-2-[[(2R)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 122406305
(2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]hexanoic acid
CID 18659792
(2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]hexanoic acid
CID 54148828
2-[[ethyl(hydroxy)phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid
CID 90197101
(2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid
CID 82984626
3-[hydroxy(2-phenylethyl)phosphoryl]-2-methylpropanoic acid
CID 46213969
[(1R)-1-[[(2S)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]propyl]azanium bromide
CID 10649442

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]hexanoic acid (CID 135369937) is (2S)-2-[[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)CCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]hexanoic acid?
The InChIKey is ATNAYRNVTATRBU-IZLXSDGUSA-N. The full InChI is InChI=1S/C30H36NO5P/c1-2-3-14-28(30(33)34)31-29(32)27(22-37(35,36)20-19-23-10-6-4-7-11-23)21-24-15-17-26(18-16-24)25-12-8-5-9-13-25/h4-13,15-18,27-28H,2-3,14,19-22H2,1H3,(H,31,32)(H,33,34)(H,35,36)/t27-,28+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]hexanoic acid?
(2S)-2-[[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]hexanoic acid has a molecular weight of 521.59 g/mol, XLogP of 5.78, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 135369937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).