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

C30H36NO5P — CID 166751515

IUPAC(2S,3S)-2-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C(Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)CCc1ccccc1)C(=O)O
InChIInChI=1S/C30H36NO5P/c1-3-22(2)28(30(33)34)31-29(32)27(21-37(35,36)19-18-23-10-6-4-7-11-23)20-24-14-16-26(17-15-24)25-12-8-5-9-13-25/h4-17,22,27-28H,3,18-21H2,1-2H3,(H,31,32)(H,33,34)(H,35,36)/t22-,27?,28-/m0/s1
InChIKeyISUWJPRPGNLVTI-XFFXTOGMSA-N
MW521.59 g/mol
LogP5.64
Rot. Bonds13

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

(2S,3S)-2-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoic acid (PubChem CID 166751515) has the molecular formula C30H36NO5P and a molecular weight of 521.59 g/mol. Its IUPAC name is (2S,3S)-2-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoic acid
PubChem CID166751515
Molecular FormulaC30H36NO5P
Molecular Weight521.59 g/mol
Exact Mass521.23
IUPAC Name(2S,3S)-2-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C(Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)CCc1ccccc1)C(=O)O
InChIInChI=1S/C30H36NO5P/c1-3-22(2)28(30(33)34)31-29(32)27(21-37(35,36)19-18-23-10-6-4-7-11-23)20-24-14-16-26(17-15-24)25-12-8-5-9-13-25/h4-17,22,27-28H,3,18-21H2,1-2H3,(H,31,32)(H,33,34)(H,35,36)/t22-,27?,28-/m0/s1
InChIKeyISUWJPRPGNLVTI-XFFXTOGMSA-N
XLogP5.64
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.59
LogP ≤ 55.64
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)-2-[[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]hexanoic acid
CID 135369937
4-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]butanoic acid
CID 129195923
[(2S)-3-[(1-cyclohexyl-2-methoxy-2-oxoethyl)amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-(2-phenylethyl)phosphinic acid
CID 137409338
(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
2-[[ethyl(hydroxy)phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid
CID 90197101
(2S)-2-[[(2R)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 122406305
3-[hydroxy(2-phenylethyl)phosphoryl]-2-methylpropanoic acid
CID 46213969
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18238003
(2S,3S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 10228561
(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-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18220007

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoic acid (CID 166751515) is (2S,3S)-2-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)C(Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)CCc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoic acid?
The InChIKey is ISUWJPRPGNLVTI-XFFXTOGMSA-N. The full InChI is InChI=1S/C30H36NO5P/c1-3-22(2)28(30(33)34)31-29(32)27(21-37(35,36)19-18-23-10-6-4-7-11-23)20-24-14-16-26(17-15-24)25-12-8-5-9-13-25/h4-17,22,27-28H,3,18-21H2,1-2H3,(H,31,32)(H,33,34)(H,35,36)/t22-,27?,28-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoic acid has a molecular weight of 521.59 g/mol, XLogP of 5.64, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 166751515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).