N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide

C14H18ClN3O3 — CID 95151348

IUPACN-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCC(N)=O
InChIInChI=1S/C14H18ClN3O3/c1-8(2)12(14(21)17-7-11(16)19)18-13(20)9-3-5-10(15)6-4-9/h3-6,8,12H,7H2,1-2H3,(H2,16,19)(H,17,21)(H,18,20)/t12-/m0/s1
InChIKeyPXEIPVWJVCLZJI-LBPRGKRZSA-N
MW311.77 g/mol
LogP0.70
Rot. Bonds6

About N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide

N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide (PubChem CID 95151348) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
PubChem CID95151348
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC NameN-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCC(N)=O
InChIInChI=1S/C14H18ClN3O3/c1-8(2)12(14(21)17-7-11(16)19)18-13(20)9-3-5-10(15)6-4-9/h3-6,8,12H,7H2,1-2H3,(H2,16,19)(H,17,21)(H,18,20)/t12-/m0/s1
InChIKeyPXEIPVWJVCLZJI-LBPRGKRZSA-N
XLogP0.70
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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N-[1-[(2-amino-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide;hydrochloride
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2-[[2-[(4-chlorobenzoyl)amino]-3-methylpentanoyl]amino]acetic acid
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The IUPAC name of N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide (CID 95151348) is N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The canonical SMILES for N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide is CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCC(N)=O.
What is the InChIKey of N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The InChIKey is PXEIPVWJVCLZJI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-8(2)12(14(21)17-7-11(16)19)18-13(20)9-3-5-10(15)6-4-9/h3-6,8,12H,7H2,1-2H3,(H2,16,19)(H,17,21)(H,18,20)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide has a molecular weight of 311.77 g/mol, XLogP of 0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide is sourced from PubChem (CID 95151348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).