(2S,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid

C21H19ClFN3O5 — CID 118252405

IUPAC(2S,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid
SMILESN[C@@H](C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(=O)[nH]o1)C(=O)O
InChIInChI=1S/C21H19ClFN3O5/c22-13-5-6-16(23)15(8-13)12-3-1-11(2-4-12)7-14(9-17(24)21(29)30)25-20(28)18-10-19(27)26-31-18/h1-6,8,10,14,17H,7,9,24H2,(H,25,28)(H,26,27)(H,29,30)/t14-,17+/m1/s1
InChIKeyQCZMQFCOMDWYEP-PBHICJAKSA-N
MW447.85 g/mol
LogP2.57
Rot. Bonds8

About (2S,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid

(2S,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid (PubChem CID 118252405) has the molecular formula C21H19ClFN3O5 and a molecular weight of 447.85 g/mol. Its IUPAC name is (2S,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid
PubChem CID118252405
Molecular FormulaC21H19ClFN3O5
Molecular Weight447.85 g/mol
Exact Mass447.10
IUPAC Name(2S,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid
SMILESN[C@@H](C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(=O)[nH]o1)C(=O)O
InChIInChI=1S/C21H19ClFN3O5/c22-13-5-6-16(23)15(8-13)12-3-1-11(2-4-12)7-14(9-17(24)21(29)30)25-20(28)18-10-19(27)26-31-18/h1-6,8,10,14,17H,7,9,24H2,(H,25,28)(H,26,27)(H,29,30)/t14-,17+/m1/s1
InChIKeyQCZMQFCOMDWYEP-PBHICJAKSA-N
XLogP2.57
TPSA138.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.85
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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
(2R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(4-fluoro-5-methyl-1H-pyrazole-3-carbonyl)amino]pentanoic acid
CID 118280470
methyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate
CID 129147743
5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid
CID 118280443
2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 123703876
5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-hydroxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 123723008
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,4S)-2-(aminomethyl)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-methyl-1,2-thiazole-5-carbonyl)amino]pentanoic acid
CID 118252268
(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
N-[(2R,4R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxypentan-2-yl]-3-methoxy-1,2-oxazole-5-carboxamide
CID 151269373
4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-fluorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607840
(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-[(methoxycarbonylamino)methyl]pentanoic acid
CID 118260653

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid (CID 118252405) is (2S,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid is N[C@@H](C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(=O)[nH]o1)C(=O)O.
What is the InChIKey of (2S,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
The InChIKey is QCZMQFCOMDWYEP-PBHICJAKSA-N. The full InChI is InChI=1S/C21H19ClFN3O5/c22-13-5-6-16(23)15(8-13)12-3-1-11(2-4-12)7-14(9-17(24)21(29)30)25-20(28)18-10-19(27)26-31-18/h1-6,8,10,14,17H,7,9,24H2,(H,25,28)(H,26,27)(H,29,30)/t14-,17+/m1/s1.
What are the key properties of (2S,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
(2S,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid has a molecular weight of 447.85 g/mol, XLogP of 2.57, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 118252405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).