(2S)-2-(5-chloro-2-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid

C14H15ClN2O4 — CID 97199953

IUPAC(2S)-2-(5-chloro-2-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
SMILESCOc1ccc(Cl)cc1[C@@H](C(=O)O)N(C)Cc1ccon1
InChIInChI=1S/C14H15ClN2O4/c1-17(8-10-5-6-21-16-10)13(14(18)19)11-7-9(15)3-4-12(11)20-2/h3-7,13H,8H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyHVXUNCWRPBRZSP-ZDUSSCGKSA-N
MW310.74 g/mol
LogP2.59
Rot. Bonds6

About (2S)-2-(5-chloro-2-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid

(2S)-2-(5-chloro-2-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid (PubChem CID 97199953) has the molecular formula C14H15ClN2O4 and a molecular weight of 310.74 g/mol. Its IUPAC name is (2S)-2-(5-chloro-2-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-(5-chloro-2-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
PubChem CID97199953
Molecular FormulaC14H15ClN2O4
Molecular Weight310.74 g/mol
Exact Mass310.07
IUPAC Name(2S)-2-(5-chloro-2-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
SMILESCOc1ccc(Cl)cc1[C@@H](C(=O)O)N(C)Cc1ccon1
InChIInChI=1S/C14H15ClN2O4/c1-17(8-10-5-6-21-16-10)13(14(18)19)11-7-9(15)3-4-12(11)20-2/h3-7,13H,8H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyHVXUNCWRPBRZSP-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-(3-chloro-4-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
CID 97190063
(2S)-2-(2-fluoro-6-propan-2-yloxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
CID 97191840
2-[[4-[(dimethylamino)methyl]phenyl]methyl-methylamino]-2-(2-methoxy-5-methylphenyl)acetic acid
CID 47000517
2-(5-chloro-2-methoxyphenyl)-4-methylpentanoic acid
CID 82089067
4-(5-chloro-2-methoxyphenyl)-4-(dimethylamino)butan-2-one
CID 116910496
3-(5-chloro-2-methoxyphenyl)-N-(1,2-oxazol-3-ylmethylsulfonyl)prop-2-enamide
CID 126823216
2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-(1,2-oxazol-3-yl)acetamide
CID 27260910
methyl (2S)-2-amino-2-(5-chloro-2-methoxyphenyl)acetate
CID 171215055
3-methoxy-4-(1,2-oxazol-3-ylmethoxy)benzoic acid
CID 117053432
2-(5-chloro-2-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
CID 83950557
methyl 2-bromo-2-(5-chloro-2-methoxyphenyl)acetate
CID 82489876

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-chloro-2-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid?
The IUPAC name of (2S)-2-(5-chloro-2-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid (CID 97199953) is (2S)-2-(5-chloro-2-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid.
What is the SMILES notation for (2S)-2-(5-chloro-2-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid?
The canonical SMILES for (2S)-2-(5-chloro-2-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid is COc1ccc(Cl)cc1[C@@H](C(=O)O)N(C)Cc1ccon1.
What is the InChIKey of (2S)-2-(5-chloro-2-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid?
The InChIKey is HVXUNCWRPBRZSP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H15ClN2O4/c1-17(8-10-5-6-21-16-10)13(14(18)19)11-7-9(15)3-4-12(11)20-2/h3-7,13H,8H2,1-2H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-(5-chloro-2-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid?
(2S)-2-(5-chloro-2-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-(5-chloro-2-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid is sourced from PubChem (CID 97199953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).