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

C20H18ClN3O6 — CID 67972808

IUPAC(2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
SMILESO=C(NN(Cc1ccc(-c2cccc(Cl)c2)cc1)C[C@@H](O)C(=O)O)c1cc(=O)[nH]o1
InChIInChI=1S/C20H18ClN3O6/c21-15-3-1-2-14(8-15)13-6-4-12(5-7-13)10-24(11-16(25)20(28)29)22-19(27)17-9-18(26)23-30-17/h1-9,16,25H,10-11H2,(H,22,27)(H,23,26)(H,28,29)/t16-/m1/s1
InChIKeyHMBPCGJTEAIGSI-MRXNPFEDSA-N
MW431.83 g/mol
LogP1.88
Rot. Bonds8

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

(2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid (PubChem CID 67972808) has the molecular formula C20H18ClN3O6 and a molecular weight of 431.83 g/mol. Its IUPAC name is (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
PubChem CID67972808
Molecular FormulaC20H18ClN3O6
Molecular Weight431.83 g/mol
Exact Mass431.09
IUPAC Name(2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
SMILESO=C(NN(Cc1ccc(-c2cccc(Cl)c2)cc1)C[C@@H](O)C(=O)O)c1cc(=O)[nH]o1
InChIInChI=1S/C20H18ClN3O6/c21-15-3-1-2-14(8-15)13-6-4-12(5-7-13)10-24(11-16(25)20(28)29)22-19(27)17-9-18(26)23-30-17/h1-9,16,25H,10-11H2,(H,22,27)(H,23,26)(H,28,29)/t16-/m1/s1
InChIKeyHMBPCGJTEAIGSI-MRXNPFEDSA-N
XLogP1.88
TPSA135.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.83
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid;2,2,3,3,3-pentafluoropropyl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate
CID 157341118
ethyl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate
CID 67972776
3-[[4-(3-chloro-5-hydroxyphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
CID 67972577
(2R)-2-hydroxy-3-[[(3-oxo-1,2-oxazole-5-carbonyl)amino]-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]amino]propanoic acid
CID 67973006
(2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
CID 67972632
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate
CID 77441461
(2S)-2,6-diaminohexanoic acid;propan-2-yl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate
CID 71744724
3-[[4-(3-chlorophenyl)phenyl]methyl-(oxaloamino)amino]-2-hydroxypropanoic acid
CID 123594929
3-[[4-(3-chlorophenyl)phenyl]methyl-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
CID 67973235
propan-2-yl 3-[[4-(3-chlorophenyl)-2-fluorophenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate
CID 67972331
4-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]-2-oxo-1H-pyrimidine-6-carboxylic acid
CID 67972803
6-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]pyrimidine-4-carboxylic acid
CID 67972294

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid (CID 67972808) is (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid is O=C(NN(Cc1ccc(-c2cccc(Cl)c2)cc1)C[C@@H](O)C(=O)O)c1cc(=O)[nH]o1.
What is the InChIKey of (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid?
The InChIKey is HMBPCGJTEAIGSI-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H18ClN3O6/c21-15-3-1-2-14(8-15)13-6-4-12(5-7-13)10-24(11-16(25)20(28)29)22-19(27)17-9-18(26)23-30-17/h1-9,16,25H,10-11H2,(H,22,27)(H,23,26)(H,28,29)/t16-/m1/s1.
What are the key properties of (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid?
(2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid has a molecular weight of 431.83 g/mol, XLogP of 1.88, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 67972808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).