(2S)-3-(4-chloroanilino)-2-methylpropanoic acid

C10H12ClNO2 — CID 93107526

IUPAC(2S)-3-(4-chloroanilino)-2-methylpropanoic acid
SMILESC[C@@H](CNc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C10H12ClNO2/c1-7(10(13)14)6-12-9-4-2-8(11)3-5-9/h2-5,7,12H,6H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyMBIZQDHHJQIKTO-ZETCQYMHSA-N
MW213.66 g/mol
LogP2.47
Rot. Bonds4

About (2S)-3-(4-chloroanilino)-2-methylpropanoic acid

(2S)-3-(4-chloroanilino)-2-methylpropanoic acid (PubChem CID 93107526) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is (2S)-3-(4-chloroanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-chloroanilino)-2-methylpropanoic acid
PubChem CID93107526
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Name(2S)-3-(4-chloroanilino)-2-methylpropanoic acid
SMILESC[C@@H](CNc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C10H12ClNO2/c1-7(10(13)14)6-12-9-4-2-8(11)3-5-9/h2-5,7,12H,6H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyMBIZQDHHJQIKTO-ZETCQYMHSA-N
XLogP2.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-(4-phenylanilino)propanoic acid
CID 62253496
2-methyl-3-(pyridin-4-ylamino)propanoic acid
CID 46848736
3-(4-ethylsulfanylanilino)-2-methylpropanoic acid
CID 115219261
3-[4-(diethylamino)anilino]-2-methylpropanoic acid
CID 63179842
3-[(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82316740
3-[4-(ethylsulfamoyl)anilino]-2-methylpropanoic acid
CID 62676272
1-N-(4-chlorophenyl)propane-1,2-diamine
CID 18972775
3-(3-cyano-4-fluoroanilino)-2-methylpropanoic acid
CID 62316458
3-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-2-methylpropanoic acid
CID 115219650
2-(4-chlorophenyl)-N-[4-(2-methylpropylamino)phenyl]acetamide
CID 112980356
3-(3-fluoro-4-methoxyanilino)-2-methylpropanoic acid
CID 43538671
3-(4-bromo-3-methoxyanilino)-2-methylpropanoic acid
CID 82867283

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-chloroanilino)-2-methylpropanoic acid?
The IUPAC name of (2S)-3-(4-chloroanilino)-2-methylpropanoic acid (CID 93107526) is (2S)-3-(4-chloroanilino)-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-(4-chloroanilino)-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-(4-chloroanilino)-2-methylpropanoic acid is C[C@@H](CNc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-chloroanilino)-2-methylpropanoic acid?
The InChIKey is MBIZQDHHJQIKTO-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-7(10(13)14)6-12-9-4-2-8(11)3-5-9/h2-5,7,12H,6H2,1H3,(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-3-(4-chloroanilino)-2-methylpropanoic acid?
(2S)-3-(4-chloroanilino)-2-methylpropanoic acid has a molecular weight of 213.66 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-chloroanilino)-2-methylpropanoic acid is sourced from PubChem (CID 93107526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).