(2S)-2-(3-chloro-4-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid

C14H15ClN2O4 — CID 97190063

IUPAC(2S)-2-(3-chloro-4-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
SMILESCOc1ccc([C@@H](C(=O)O)N(C)Cc2ccon2)cc1Cl
InChIInChI=1S/C14H15ClN2O4/c1-17(8-10-5-6-21-16-10)13(14(18)19)9-3-4-12(20-2)11(15)7-9/h3-7,13H,8H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyBPPFUCGBCLLPLY-ZDUSSCGKSA-N
MW310.74 g/mol
LogP2.59
Rot. Bonds6

About (2S)-2-(3-chloro-4-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid

(2S)-2-(3-chloro-4-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid (PubChem CID 97190063) has the molecular formula C14H15ClN2O4 and a molecular weight of 310.74 g/mol. Its IUPAC name is (2S)-2-(3-chloro-4-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-(3-chloro-4-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
PubChem CID97190063
Molecular FormulaC14H15ClN2O4
Molecular Weight310.74 g/mol
Exact Mass310.07
IUPAC Name(2S)-2-(3-chloro-4-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
SMILESCOc1ccc([C@@H](C(=O)O)N(C)Cc2ccon2)cc1Cl
InChIInChI=1S/C14H15ClN2O4/c1-17(8-10-5-6-21-16-10)13(14(18)19)9-3-4-12(20-2)11(15)7-9/h3-7,13H,8H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyBPPFUCGBCLLPLY-ZDUSSCGKSA-N
XLogP2.59
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-chloro-2-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
CID 72895273
(2S)-2-(5-chloro-2-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
CID 97199953
(2S)-2-[4-(cyclopropylmethoxy)phenyl]-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
CID 97202093
2-(3-chloro-4-methoxyphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid
CID 72837719
(2S)-2-(4-methoxy-3-methylphenyl)-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]acetic acid
CID 97210521
3-(3-chloro-4-methoxyphenyl)-3-hydroxy-2-methylpropanoic acid
CID 65026320
(2S)-2-(2-fluoro-6-propan-2-yloxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
CID 97191840
(1R)-1-(4-chlorophenyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)ethanamine
CID 95351075
2-(3-chloro-4-methoxyphenyl)-2-ethoxyacetic acid
CID 116769331
3-(3-chloro-4-methoxyphenyl)-2-methyl-3-(methylamino)propanoic acid
CID 116953305
1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine
CID 65021970
methyl (2R)-2-amino-2-(3-chloro-4-methoxyphenyl)acetate
CID 7278759

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chloro-4-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid?
The IUPAC name of (2S)-2-(3-chloro-4-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid (CID 97190063) is (2S)-2-(3-chloro-4-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid.
What is the SMILES notation for (2S)-2-(3-chloro-4-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid?
The canonical SMILES for (2S)-2-(3-chloro-4-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid is COc1ccc([C@@H](C(=O)O)N(C)Cc2ccon2)cc1Cl.
What is the InChIKey of (2S)-2-(3-chloro-4-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid?
The InChIKey is BPPFUCGBCLLPLY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H15ClN2O4/c1-17(8-10-5-6-21-16-10)13(14(18)19)9-3-4-12(20-2)11(15)7-9/h3-7,13H,8H2,1-2H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-(3-chloro-4-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid?
(2S)-2-(3-chloro-4-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid has a molecular weight of 310.74 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chloro-4-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid is sourced from PubChem (CID 97190063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).