2-[[2-carboxy-2-[5-(2-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid

C18H21ClN2O5 — CID 70088032

IUPAC2-[[2-carboxy-2-[5-(2-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NCC(C(=O)O)c1cc(-c2ccccc2Cl)on1)C(=O)O
InChIInChI=1S/C18H21ClN2O5/c1-10(2)7-15(18(24)25)20-9-12(17(22)23)14-8-16(26-21-14)11-5-3-4-6-13(11)19/h3-6,8,10,12,15,20H,7,9H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyXTQWHQLJAPMCAQ-UHFFFAOYSA-N
MW380.83 g/mol
LogP3.25
Rot. Bonds9

About 2-[[2-carboxy-2-[5-(2-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid

2-[[2-carboxy-2-[5-(2-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 70088032) has the molecular formula C18H21ClN2O5 and a molecular weight of 380.83 g/mol. Its IUPAC name is 2-[[2-carboxy-2-[5-(2-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-carboxy-2-[5-(2-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid
PubChem CID70088032
Molecular FormulaC18H21ClN2O5
Molecular Weight380.83 g/mol
Exact Mass380.11
IUPAC Name2-[[2-carboxy-2-[5-(2-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NCC(C(=O)O)c1cc(-c2ccccc2Cl)on1)C(=O)O
InChIInChI=1S/C18H21ClN2O5/c1-10(2)7-15(18(24)25)20-9-12(17(22)23)14-8-16(26-21-14)11-5-3-4-6-13(11)19/h3-6,8,10,12,15,20H,7,9H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyXTQWHQLJAPMCAQ-UHFFFAOYSA-N
XLogP3.25
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[2-carboxy-2-[5-(2-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2R)-2-[[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylpentanoic acid
CID 119364201
2-[[2-carboxy-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]amino]-4-methylpentanoic acid
CID 70088003
2-[[1-carboxy-2-[5-(3,4-dichlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid
CID 22144095
2-[[2-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylpentanoic acid
CID 70085119
(2S)-2-[[(1S)-1-carboxy-2-(5-phenyl-1,2-oxazol-3-yl)ethyl]amino]-4-methylpentanoic acid
CID 58632916
1-[5-(2-chlorophenyl)-1,2-oxazol-3-yl]ethanone;ethane
CID 178176313
2-[[2-carboxy-2-[5-(4-methylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid
CID 70086148
4-methyl-2-[(2-methyl-3-phenylpropyl)amino]pentanoic acid
CID 122044135
2-[[2-carboxy-2-(4-quinolin-3-ylphenyl)ethyl]amino]-4-methylpentanoic acid
CID 70085837
2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid
CID 122044068
(2R)-4-methyl-2-[(5-phenylfuran-2-yl)methylamino]pentanoic acid
CID 95003395
2-(2-chlorophenyl)-4-methylpentanoic acid
CID 79019167

Frequently Asked Questions

What is the IUPAC name of 2-[[2-carboxy-2-[5-(2-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-carboxy-2-[5-(2-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid (CID 70088032) is 2-[[2-carboxy-2-[5-(2-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-carboxy-2-[5-(2-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-carboxy-2-[5-(2-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid is CC(C)CC(NCC(C(=O)O)c1cc(-c2ccccc2Cl)on1)C(=O)O.
What is the InChIKey of 2-[[2-carboxy-2-[5-(2-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is XTQWHQLJAPMCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O5/c1-10(2)7-15(18(24)25)20-9-12(17(22)23)14-8-16(26-21-14)11-5-3-4-6-13(11)19/h3-6,8,10,12,15,20H,7,9H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-[[2-carboxy-2-[5-(2-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid?
2-[[2-carboxy-2-[5-(2-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 380.83 g/mol, XLogP of 3.25, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-carboxy-2-[5-(2-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 70088032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).