(2S)-2-amino-N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide

C14H20ClN3O3 — CID 82963168

IUPAC(2S)-2-amino-N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide
SMILESCOc1ccc(NC(=O)CNC(=O)[C@@H](N)C(C)C)cc1Cl
InChIInChI=1S/C14H20ClN3O3/c1-8(2)13(16)14(20)17-7-12(19)18-9-4-5-11(21-3)10(15)6-9/h4-6,8,13H,7,16H2,1-3H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyBGTDMAVFOMGNDF-ZDUSSCGKSA-N
MW313.79 g/mol
LogP1.39
Rot. Bonds6

About (2S)-2-amino-N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide

(2S)-2-amino-N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide (PubChem CID 82963168) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide
PubChem CID82963168
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name(2S)-2-amino-N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide
SMILESCOc1ccc(NC(=O)CNC(=O)[C@@H](N)C(C)C)cc1Cl
InChIInChI=1S/C14H20ClN3O3/c1-8(2)13(16)14(20)17-7-12(19)18-9-4-5-11(21-3)10(15)6-9/h4-6,8,13H,7,16H2,1-3H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyBGTDMAVFOMGNDF-ZDUSSCGKSA-N
XLogP1.39
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3-methylbutanamide
CID 82961362
2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468596
2-amino-N-(3-chloro-4-methoxyphenyl)-3-methylpentanamide
CID 24707805
N-(3-chloro-4-methoxyphenyl)-2-(2-methylpropylamino)acetamide
CID 108993256
(2R)-2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]propanoic acid
CID 83194842
N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2-(2-methylphenyl)acetamide
CID 112998357
(2R)-2-amino-N-(3-chloro-4-methoxyphenyl)-3,3-dimethylbutanamide
CID 103928285
N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2-phenylacetamide
CID 9468421
N-(3-chloro-4-methoxyphenyl)-2-[[(1S)-2-methyl-1-phenylpropyl]amino]acetamide
CID 9131635
(2S)-2-amino-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-3-methylbutanamide
CID 81433320
2-amino-N-(3-chloro-4-ethoxyphenyl)-3-methylbutanamide
CID 54862511
(2S)-2-amino-N-(3-chloro-4-ethoxyphenyl)-3-methylbutanamide
CID 61179599

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide (CID 82963168) is (2S)-2-amino-N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide is COc1ccc(NC(=O)CNC(=O)[C@@H](N)C(C)C)cc1Cl.
What is the InChIKey of (2S)-2-amino-N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide?
The InChIKey is BGTDMAVFOMGNDF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-8(2)13(16)14(20)17-7-12(19)18-9-4-5-11(21-3)10(15)6-9/h4-6,8,13H,7,16H2,1-3H3,(H,17,20)(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide?
(2S)-2-amino-N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide has a molecular weight of 313.79 g/mol, XLogP of 1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 82963168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).