2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-[(3-oxo-1,2-oxazol-5-yl)amino]propan-2-yl]amino]propanoic acid

C21H20ClN3O5 — CID 90071900

IUPAC2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-[(3-oxo-1,2-oxazol-5-yl)amino]propan-2-yl]amino]propanoic acid
SMILESCC(N[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)Nc1cc(=O)[nH]o1)C(=O)O
InChIInChI=1S/C21H20ClN3O5/c1-12(21(28)29)23-17(20(27)24-19-11-18(26)25-30-19)9-13-5-7-14(8-6-13)15-3-2-4-16(22)10-15/h2-8,10-12,17,23H,9H2,1H3,(H,24,27)(H,25,26)(H,28,29)/t12?,17-/m1/s1
InChIKeyWTZARVQRNNDSGI-RGUGMKFQSA-N
MW429.86 g/mol
LogP2.90
Rot. Bonds8

About 2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-[(3-oxo-1,2-oxazol-5-yl)amino]propan-2-yl]amino]propanoic acid

2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-[(3-oxo-1,2-oxazol-5-yl)amino]propan-2-yl]amino]propanoic acid (PubChem CID 90071900) has the molecular formula C21H20ClN3O5 and a molecular weight of 429.86 g/mol. Its IUPAC name is 2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-[(3-oxo-1,2-oxazol-5-yl)amino]propan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-[(3-oxo-1,2-oxazol-5-yl)amino]propan-2-yl]amino]propanoic acid
PubChem CID90071900
Molecular FormulaC21H20ClN3O5
Molecular Weight429.86 g/mol
Exact Mass429.11
IUPAC Name2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-[(3-oxo-1,2-oxazol-5-yl)amino]propan-2-yl]amino]propanoic acid
SMILESCC(N[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)Nc1cc(=O)[nH]o1)C(=O)O
InChIInChI=1S/C21H20ClN3O5/c1-12(21(28)29)23-17(20(27)24-19-11-18(26)25-30-19)9-13-5-7-14(8-6-13)15-3-2-4-16(22)10-15/h2-8,10-12,17,23H,9H2,1H3,(H,24,27)(H,25,26)(H,28,29)/t12?,17-/m1/s1
InChIKeyWTZARVQRNNDSGI-RGUGMKFQSA-N
XLogP2.90
TPSA124.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
(2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoic acid
CID 53238909
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoic acid
CID 58280522
(2S)-2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]-3-phenylpropanoic acid
CID 90071825
(2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxopropan-2-yl]amino]butanoic acid
CID 149246918
(2S)-2-[[(2S)-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]propanoic acid
CID 58280532
N'-[[4-(3-chlorophenyl)phenyl]methyl]-3-oxo-1,2-oxazole-5-carbohydrazide
CID 141386136
(2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
CID 67972808
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid
CID 58280549
ethyl (2S)-2-[[(2S)-1-[(N-amino-N-methylcarbamohydrazonoyl)amino]-3-[4-(3-chlorophenyl)phenyl]-1-oxopropan-2-yl]amino]propanoate
CID 137037668
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 68754713

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-[(3-oxo-1,2-oxazol-5-yl)amino]propan-2-yl]amino]propanoic acid?
The IUPAC name of 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) is 2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-[(3-oxo-1,2-oxazol-5-yl)amino]propan-2-yl]amino]propanoic acid.
What is the SMILES notation for 2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-[(3-oxo-1,2-oxazol-5-yl)amino]propan-2-yl]amino]propanoic acid?
The canonical SMILES for 2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-[(3-oxo-1,2-oxazol-5-yl)amino]propan-2-yl]amino]propanoic acid is CC(N[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)Nc1cc(=O)[nH]o1)C(=O)O.
What is the InChIKey of 2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-[(3-oxo-1,2-oxazol-5-yl)amino]propan-2-yl]amino]propanoic acid?
The InChIKey is WTZARVQRNNDSGI-RGUGMKFQSA-N. The full InChI is InChI=1S/C21H20ClN3O5/c1-12(21(28)29)23-17(20(27)24-19-11-18(26)25-30-19)9-13-5-7-14(8-6-13)15-3-2-4-16(22)10-15/h2-8,10-12,17,23H,9H2,1H3,(H,24,27)(H,25,26)(H,28,29)/t12?,17-/m1/s1.
What are the key properties of 2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-[(3-oxo-1,2-oxazol-5-yl)amino]propan-2-yl]amino]propanoic acid?
2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-[(3-oxo-1,2-oxazol-5-yl)amino]propan-2-yl]amino]propanoic acid has a molecular weight of 429.86 g/mol, XLogP of 2.90, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-[(3-oxo-1,2-oxazol-5-yl)amino]propan-2-yl]amino]propanoic acid is sourced from PubChem (CID 90071900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).