(2S)-2-(2-chlorophenyl)-4-(methylamino)-4-oxobutanoic acid

C11H12ClNO3 — CID 94687943

IUPAC(2S)-2-(2-chlorophenyl)-4-(methylamino)-4-oxobutanoic acid
SMILESCNC(=O)C[C@H](C(=O)O)c1ccccc1Cl
InChIInChI=1S/C11H12ClNO3/c1-13-10(14)6-8(11(15)16)7-4-2-3-5-9(7)12/h2-5,8H,6H2,1H3,(H,13,14)(H,15,16)/t8-/m0/s1
InChIKeyLWDCIXDHMZNDSD-QMMMGPOBSA-N
MW241.67 g/mol
LogP1.64
Rot. Bonds4

About (2S)-2-(2-chlorophenyl)-4-(methylamino)-4-oxobutanoic acid

(2S)-2-(2-chlorophenyl)-4-(methylamino)-4-oxobutanoic acid (PubChem CID 94687943) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is (2S)-2-(2-chlorophenyl)-4-(methylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-chlorophenyl)-4-(methylamino)-4-oxobutanoic acid
PubChem CID94687943
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name(2S)-2-(2-chlorophenyl)-4-(methylamino)-4-oxobutanoic acid
SMILESCNC(=O)C[C@H](C(=O)O)c1ccccc1Cl
InChIInChI=1S/C11H12ClNO3/c1-13-10(14)6-8(11(15)16)7-4-2-3-5-9(7)12/h2-5,8H,6H2,1H3,(H,13,14)(H,15,16)/t8-/m0/s1
InChIKeyLWDCIXDHMZNDSD-QMMMGPOBSA-N
XLogP1.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 79019167
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CID 51886753
3-benzamido-2-(2-chlorophenyl)propanoic acid
CID 170945297
2-(2-chlorophenyl)-6,6-dimethylheptanoic acid
CID 114209661
2-(2-chlorophenyl)-3-phenoxypropanoic acid
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CID 79439562
2-[[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl]amino]-N-methylacetamide
CID 8772390
2-(2-chlorophenyl)-2-(3-methylbutanoylamino)acetic acid
CID 82092999
2-(2-chlorophenyl)-3-(2,3-dichlorophenyl)propanoic acid
CID 107307183
3-(2-chloroanilino)-N-methylbutanamide
CID 115928184
3-[1-(2-chlorophenyl)ethylamino]-2-phenylpropanoic acid
CID 64558637

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chlorophenyl)-4-(methylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-(2-chlorophenyl)-4-(methylamino)-4-oxobutanoic acid (CID 94687943) is (2S)-2-(2-chlorophenyl)-4-(methylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-(2-chlorophenyl)-4-(methylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-(2-chlorophenyl)-4-(methylamino)-4-oxobutanoic acid is CNC(=O)C[C@H](C(=O)O)c1ccccc1Cl.
What is the InChIKey of (2S)-2-(2-chlorophenyl)-4-(methylamino)-4-oxobutanoic acid?
The InChIKey is LWDCIXDHMZNDSD-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-13-10(14)6-8(11(15)16)7-4-2-3-5-9(7)12/h2-5,8H,6H2,1H3,(H,13,14)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-(2-chlorophenyl)-4-(methylamino)-4-oxobutanoic acid?
(2S)-2-(2-chlorophenyl)-4-(methylamino)-4-oxobutanoic acid has a molecular weight of 241.67 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chlorophenyl)-4-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 94687943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).