(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

C12H13ClNO3- — CID 1248820

IUPAC(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)[O-]
InChIInChI=1S/C12H14ClNO3/c1-7(2)10(12(16)17)14-11(15)8-5-3-4-6-9(8)13/h3-7,10H,1-2H3,(H,14,15)(H,16,17)/p-1/t10-/m0/s1
InChIKeyATYBZNXCZXTMOA-JTQLQIEISA-M
MW254.69 g/mol
LogP0.84
Rot. Bonds4

About (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (PubChem CID 1248820) has the molecular formula C12H13ClNO3- and a molecular weight of 254.69 g/mol. Its IUPAC name is (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
PubChem CID1248820
Molecular FormulaC12H13ClNO3-
Molecular Weight254.69 g/mol
Exact Mass254.06
IUPAC Name(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)[O-]
InChIInChI=1S/C12H14ClNO3/c1-7(2)10(12(16)17)14-11(15)8-5-3-4-6-9(8)13/h3-7,10H,1-2H3,(H,14,15)(H,16,17)/p-1/t10-/m0/s1
InChIKeyATYBZNXCZXTMOA-JTQLQIEISA-M
XLogP0.84
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.69
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 74645893
2-chloro-N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 47100101
2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]butan-2-yl]benzamide
CID 9300131
benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531702
2-chloro-N-[(2S)-1-[2,6-di(propan-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 9138768
2-chloro-N-[3-methyl-1-(4-methylpentylamino)-1-oxobutan-2-yl]benzamide
CID 46447854
2-chloro-N-[(2S)-1-[(2-chlorophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 31146281
2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride
CID 119506529
2-chloro-N-[1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 4837433
2-chloro-N-[(2R)-3-methyl-1-[(4-methylcyclohexyl)amino]-1-oxobutan-2-yl]benzamide
CID 51865236
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7532100
2-chloro-N-[(2S)-1-[ethyl(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 97191731

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (CID 1248820) is (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)[O-].
What is the InChIKey of (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is ATYBZNXCZXTMOA-JTQLQIEISA-M. The full InChI is InChI=1S/C12H14ClNO3/c1-7(2)10(12(16)17)14-11(15)8-5-3-4-6-9(8)13/h3-7,10H,1-2H3,(H,14,15)(H,16,17)/p-1/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 254.69 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 1248820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).