(2S)-2-amino-N-[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]-3-methylbutanamide

C14H21N3O3 — CID 82962538

IUPAC(2S)-2-amino-N-[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCC(=O)Nc1cccc(CO)c1
InChIInChI=1S/C14H21N3O3/c1-9(2)13(15)14(20)16-7-12(19)17-11-5-3-4-10(6-11)8-18/h3-6,9,13,18H,7-8,15H2,1-2H3,(H,16,20)(H,17,19)/t13-/m0/s1
InChIKeyIEHZKMZKVVQJMW-ZDUSSCGKSA-N
MW279.34 g/mol
LogP0.22
Rot. Bonds6

About (2S)-2-amino-N-[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]-3-methylbutanamide

(2S)-2-amino-N-[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]-3-methylbutanamide (PubChem CID 82962538) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]-3-methylbutanamide
PubChem CID82962538
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name(2S)-2-amino-N-[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCC(=O)Nc1cccc(CO)c1
InChIInChI=1S/C14H21N3O3/c1-9(2)13(15)14(20)16-7-12(19)17-11-5-3-4-10(6-11)8-18/h3-6,9,13,18H,7-8,15H2,1-2H3,(H,16,20)(H,17,19)/t13-/m0/s1
InChIKeyIEHZKMZKVVQJMW-ZDUSSCGKSA-N
XLogP0.22
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[3-(hydroxymethyl)phenyl]-3-methylbutanamide
CID 61179301
(2S)-2-amino-N-[2-(3-ethoxyanilino)-2-oxoethyl]-3-methylbutanamide
CID 82963498
(2R)-2-amino-N-[2-(3-ethylanilino)-2-oxoethyl]propanamide
CID 119312061
(2S)-2-amino-3-methyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide
CID 82962341
(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
N-[3-(hydroxymethyl)phenyl]propanamide
CID 12959862
3-amino-N-[2-(3-ethylanilino)-2-oxoethyl]-2-methyl-3-phenylpropanamide
CID 119763802
(2R)-2-amino-N-[2-(3-fluoroanilino)-2-oxoethyl]propanamide
CID 119308751
(2S)-2-amino-N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide
CID 82963168

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]-3-methylbutanamide (CID 82962538) is (2S)-2-amino-N-[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)NCC(=O)Nc1cccc(CO)c1.
What is the InChIKey of (2S)-2-amino-N-[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]-3-methylbutanamide?
The InChIKey is IEHZKMZKVVQJMW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-9(2)13(15)14(20)16-7-12(19)17-11-5-3-4-10(6-11)8-18/h3-6,9,13,18H,7-8,15H2,1-2H3,(H,16,20)(H,17,19)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]-3-methylbutanamide?
(2S)-2-amino-N-[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]-3-methylbutanamide has a molecular weight of 279.34 g/mol, XLogP of 0.22, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 82962538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).