3-[[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]-propan-2-ylamino]propanoic acid

C16H17ClN2O4 — CID 119207245

IUPAC3-[[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1cc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C16H17ClN2O4/c1-10(2)19(7-6-15(20)21)16(22)14-9-13(18-23-14)11-4-3-5-12(17)8-11/h3-5,8-10H,6-7H2,1-2H3,(H,20,21)
InChIKeyDQDDLTJGMBBWML-UHFFFAOYSA-N
MW336.78 g/mol
LogP3.32
Rot. Bonds6

About 3-[[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]-propan-2-ylamino]propanoic acid

3-[[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]-propan-2-ylamino]propanoic acid (PubChem CID 119207245) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is 3-[[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]-propan-2-ylamino]propanoic acid
PubChem CID119207245
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Name3-[[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1cc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C16H17ClN2O4/c1-10(2)19(7-6-15(20)21)16(22)14-9-13(18-23-14)11-4-3-5-12(17)8-11/h3-5,8-10H,6-7H2,1-2H3,(H,20,21)
InChIKeyDQDDLTJGMBBWML-UHFFFAOYSA-N
XLogP3.32
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]propanoic acid
CID 119207587
methyl 2-[(3-phenyl-1,2-oxazole-5-carbonyl)-propan-2-ylamino]acetate
CID 78885231
3-[(3-methoxy-1,2-oxazole-5-carbonyl)-propan-2-ylamino]propanoic acid
CID 120520012
2-[[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]-(oxan-4-yl)amino]acetic acid
CID 119211227
2-[[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-methylpentanoic acid
CID 119192106
3-[(2-bromo-5-chlorobenzoyl)-propan-2-ylamino]propanoic acid
CID 103925591
3-(3-chlorophenyl)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2-oxazole-5-carboxamide
CID 95348268
3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]propanoic acid
CID 60830882
3-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]-propan-2-ylamino]propanoic acid
CID 119207680
5-(1-chloroethyl)-3-(3-chlorophenyl)-1,2-oxazole
CID 139270190
3-(3-chlorophenyl)-N-[2-(furan-2-yl)-2-hydroxypropyl]-1,2-oxazole-5-carboxamide
CID 111482092
N-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methyl]-3-(methanesulfonamido)propanamide
CID 91837025

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]-propan-2-ylamino]propanoic acid (CID 119207245) is 3-[[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)c1cc(-c2cccc(Cl)c2)no1.
What is the InChIKey of 3-[[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]-propan-2-ylamino]propanoic acid?
The InChIKey is DQDDLTJGMBBWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4/c1-10(2)19(7-6-15(20)21)16(22)14-9-13(18-23-14)11-4-3-5-12(17)8-11/h3-5,8-10H,6-7H2,1-2H3,(H,20,21).
What are the key properties of 3-[[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]-propan-2-ylamino]propanoic acid?
3-[[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]-propan-2-ylamino]propanoic acid has a molecular weight of 336.78 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 119207245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).