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

C19H20ClNO3 — CID 7531702

IUPACbenzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCc1ccccc1
InChIInChI=1S/C19H20ClNO3/c1-13(2)17(19(23)24-12-14-8-4-3-5-9-14)21-18(22)15-10-6-7-11-16(15)20/h3-11,13,17H,12H2,1-2H3,(H,21,22)/t17-/m0/s1
InChIKeyCJDAQTQQFHPPAB-KRWDZBQOSA-N
MW345.83 g/mol
LogP3.84
Rot. Bonds6

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

benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (PubChem CID 7531702) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
PubChem CID7531702
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC Namebenzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCc1ccccc1
InChIInChI=1S/C19H20ClNO3/c1-13(2)17(19(23)24-12-14-8-4-3-5-9-14)21-18(22)15-10-6-7-11-16(15)20/h3-11,13,17H,12H2,1-2H3,(H,21,22)/t17-/m0/s1
InChIKeyCJDAQTQQFHPPAB-KRWDZBQOSA-N
XLogP3.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
(3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 9491263
benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 6711148
benzyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8879997
(4-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 7534292
benzyl (2S)-3-methyl-2-(methylamino)butanoate
CID 7020231
benzyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate
CID 165166794
(2-oxo-2-piperidin-1-ylethyl) (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7442821
methyl 4-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]oxymethyl]benzoate
CID 8848612
(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 1248820
benzyl (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7198296
benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoate
CID 10715444

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (CID 7531702) is benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is CJDAQTQQFHPPAB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20ClNO3/c1-13(2)17(19(23)24-12-14-8-4-3-5-9-14)21-18(22)15-10-6-7-11-16(15)20/h3-11,13,17H,12H2,1-2H3,(H,21,22)/t17-/m0/s1.
What are the key properties of benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 345.83 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 7531702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).