(2S,4R)-5-[4-(3-chlorophenyl)phenyl]-2-[2-(2-hydroxyethoxy)ethyl]-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid

C26H29ClN2O7 — CID 155105045

IUPAC(2S,4R)-5-[4-(3-chlorophenyl)phenyl]-2-[2-(2-hydroxyethoxy)ethyl]-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid
SMILESC[C@@](CCOCCO)(C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cc(=O)[nH]o1)C(=O)O
InChIInChI=1S/C26H29ClN2O7/c1-26(25(33)34,9-11-35-12-10-30)16-21(28-24(32)22-15-23(31)29-36-22)13-17-5-7-18(8-6-17)19-3-2-4-20(27)14-19/h2-8,14-15,21,30H,9-13,16H2,1H3,(H,28,32)(H,29,31)(H,33,34)/t21-,26-/m1/s1
InChIKeyFROYANNVTNJIKZ-QFQXNSOFSA-N
MW516.98 g/mol
LogP3.51
Rot. Bonds13

About (2S,4R)-5-[4-(3-chlorophenyl)phenyl]-2-[2-(2-hydroxyethoxy)ethyl]-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid

(2S,4R)-5-[4-(3-chlorophenyl)phenyl]-2-[2-(2-hydroxyethoxy)ethyl]-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid (PubChem CID 155105045) has the molecular formula C26H29ClN2O7 and a molecular weight of 516.98 g/mol. Its IUPAC name is (2S,4R)-5-[4-(3-chlorophenyl)phenyl]-2-[2-(2-hydroxyethoxy)ethyl]-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S,4R)-5-[4-(3-chlorophenyl)phenyl]-2-[2-(2-hydroxyethoxy)ethyl]-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid
PubChem CID155105045
Molecular FormulaC26H29ClN2O7
Molecular Weight516.98 g/mol
Exact Mass516.17
IUPAC Name(2S,4R)-5-[4-(3-chlorophenyl)phenyl]-2-[2-(2-hydroxyethoxy)ethyl]-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid
SMILESC[C@@](CCOCCO)(C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cc(=O)[nH]o1)C(=O)O
InChIInChI=1S/C26H29ClN2O7/c1-26(25(33)34,9-11-35-12-10-30)16-21(28-24(32)22-15-23(31)29-36-22)13-17-5-7-18(8-6-17)19-3-2-4-20(27)14-19/h2-8,14-15,21,30H,9-13,16H2,1H3,(H,28,32)(H,29,31)(H,33,34)/t21-,26-/m1/s1
InChIKeyFROYANNVTNJIKZ-QFQXNSOFSA-N
XLogP3.51
TPSA141.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.98
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethyl-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid
CID 158123972
ethyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]butanoate;ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(3-oxo-1,2-oxazole-5-carbonyl)amino]butanoate
CID 159012524
(2S,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid
CID 155105000
N'-[[4-(3-chlorophenyl)phenyl]methyl]-3-oxo-1,2-oxazole-5-carbohydrazide
CID 141386136
(2S,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid
CID 118252405
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-2-(2-pentoxyethyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 139484287
(2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
CID 67972808
2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-[(3-oxo-1,2-oxazol-5-yl)amino]propan-2-yl]amino]propanoic acid
CID 90071900
tert-butyl 2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-[(3-oxo-1,2-oxazol-5-yl)amino]propan-2-yl]amino]propanoate
CID 68749625
tert-butyl (2S)-2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-[(3-oxo-1,2-oxazol-5-yl)amino]propan-2-yl]amino]propanoate
CID 58280538
ethyl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate
CID 67972776
(2S,4R)-5-[4-(5-chloro-2-methylphenyl)phenyl]-2-(2-hydroxyethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 137443966

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5-[4-(3-chlorophenyl)phenyl]-2-[2-(2-hydroxyethoxy)ethyl]-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S,4R)-5-[4-(3-chlorophenyl)phenyl]-2-[2-(2-hydroxyethoxy)ethyl]-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid (CID 155105045) is (2S,4R)-5-[4-(3-chlorophenyl)phenyl]-2-[2-(2-hydroxyethoxy)ethyl]-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S,4R)-5-[4-(3-chlorophenyl)phenyl]-2-[2-(2-hydroxyethoxy)ethyl]-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S,4R)-5-[4-(3-chlorophenyl)phenyl]-2-[2-(2-hydroxyethoxy)ethyl]-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid is C[C@@](CCOCCO)(C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cc(=O)[nH]o1)C(=O)O.
What is the InChIKey of (2S,4R)-5-[4-(3-chlorophenyl)phenyl]-2-[2-(2-hydroxyethoxy)ethyl]-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
The InChIKey is FROYANNVTNJIKZ-QFQXNSOFSA-N. The full InChI is InChI=1S/C26H29ClN2O7/c1-26(25(33)34,9-11-35-12-10-30)16-21(28-24(32)22-15-23(31)29-36-22)13-17-5-7-18(8-6-17)19-3-2-4-20(27)14-19/h2-8,14-15,21,30H,9-13,16H2,1H3,(H,28,32)(H,29,31)(H,33,34)/t21-,26-/m1/s1.
What are the key properties of (2S,4R)-5-[4-(3-chlorophenyl)phenyl]-2-[2-(2-hydroxyethoxy)ethyl]-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
(2S,4R)-5-[4-(3-chlorophenyl)phenyl]-2-[2-(2-hydroxyethoxy)ethyl]-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid has a molecular weight of 516.98 g/mol, XLogP of 3.51, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-5-[4-(3-chlorophenyl)phenyl]-2-[2-(2-hydroxyethoxy)ethyl]-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 155105045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).