(2S)-2-amino-3-methyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide

C14H21N3O2 — CID 82962341

IUPAC(2S)-2-amino-3-methyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide
SMILESCc1ccc(NC(=O)CNC(=O)[C@@H](N)C(C)C)cc1
InChIInChI=1S/C14H21N3O2/c1-9(2)13(15)14(19)16-8-12(18)17-11-6-4-10(3)5-7-11/h4-7,9,13H,8,15H2,1-3H3,(H,16,19)(H,17,18)/t13-/m0/s1
InChIKeyFROBTCXBRABAOK-ZDUSSCGKSA-N
MW263.34 g/mol
LogP1.03
Rot. Bonds5

About (2S)-2-amino-3-methyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide

(2S)-2-amino-3-methyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide (PubChem CID 82962341) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide
PubChem CID82962341
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name(2S)-2-amino-3-methyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide
SMILESCc1ccc(NC(=O)CNC(=O)[C@@H](N)C(C)C)cc1
InChIInChI=1S/C14H21N3O2/c1-9(2)13(15)14(19)16-8-12(18)17-11-6-4-10(3)5-7-11/h4-7,9,13H,8,15H2,1-3H3,(H,16,19)(H,17,18)/t13-/m0/s1
InChIKeyFROBTCXBRABAOK-ZDUSSCGKSA-N
XLogP1.03
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[2-(4-ethoxyanilino)-2-oxoethyl]-3-methylbutanamide
CID 81425570
(2S)-2-amino-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-3-methylbutanamide
CID 81433320
(2S)-2-amino-N-[2-(4-bromo-3-fluoroanilino)-2-oxoethyl]-3-methylbutanamide
CID 82962397
(2S)-2-amino-N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3-methylbutanamide
CID 82961362
(2S)-2-amino-N-[2-(4-bromo-3,5-dimethylanilino)-2-oxoethyl]-3-methylbutanamide
CID 107574189
(2S)-2-amino-N-[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]-3-methylbutanamide
CID 82962538
(2S)-2-amino-N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide
CID 82963168
(2S)-2-amino-N-[2-(1H-indazol-5-ylamino)-2-oxoethyl]-3-methylbutanamide
CID 82963463
(2S)-2-amino-N,3-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide;hydrochloride
CID 119265149
(2S)-2-amino-N-[2-(3-ethoxyanilino)-2-oxoethyl]-3-methylbutanamide
CID 82963498
(2S)-2-amino-N-[2-[(1-ethylpyrazol-4-yl)amino]-2-oxoethyl]-3-methylbutanamide
CID 82961515
(2S)-2-amino-3-methyl-N-[2-oxo-2-(1,2,4-triazin-3-ylamino)ethyl]butanamide
CID 104919515

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide?
The IUPAC name of (2S)-2-amino-3-methyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide (CID 82962341) is (2S)-2-amino-3-methyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide?
The canonical SMILES for (2S)-2-amino-3-methyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide is Cc1ccc(NC(=O)CNC(=O)[C@@H](N)C(C)C)cc1.
What is the InChIKey of (2S)-2-amino-3-methyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide?
The InChIKey is FROBTCXBRABAOK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-9(2)13(15)14(19)16-8-12(18)17-11-6-4-10(3)5-7-11/h4-7,9,13H,8,15H2,1-3H3,(H,16,19)(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide?
(2S)-2-amino-3-methyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide has a molecular weight of 263.34 g/mol, XLogP of 1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide is sourced from PubChem (CID 82962341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).