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

C14H21N3O4 — CID 102695315

IUPAC(2S)-2-amino-N-[2-(2-hydroxy-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide
SMILESCOc1ccc(NC(=O)CNC(=O)[C@@H](N)C(C)C)c(O)c1
InChIInChI=1S/C14H21N3O4/c1-8(2)13(15)14(20)16-7-12(19)17-10-5-4-9(21-3)6-11(10)18/h4-6,8,13,18H,7,15H2,1-3H3,(H,16,20)(H,17,19)/t13-/m0/s1
InChIKeyUVGMSOBGNPOFAL-ZDUSSCGKSA-N
MW295.34 g/mol
LogP0.44
Rot. Bonds6

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

(2S)-2-amino-N-[2-(2-hydroxy-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide (PubChem CID 102695315) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(2-hydroxy-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(2-hydroxy-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide
PubChem CID102695315
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name(2S)-2-amino-N-[2-(2-hydroxy-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide
SMILESCOc1ccc(NC(=O)CNC(=O)[C@@H](N)C(C)C)c(O)c1
InChIInChI=1S/C14H21N3O4/c1-8(2)13(15)14(20)16-7-12(19)17-10-5-4-9(21-3)6-11(10)18/h4-6,8,13,18H,7,15H2,1-3H3,(H,16,20)(H,17,19)/t13-/m0/s1
InChIKeyUVGMSOBGNPOFAL-ZDUSSCGKSA-N
XLogP0.44
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[2-[2-(methoxymethyl)anilino]-2-oxoethyl]-3-methylbutanamide
CID 82963336
5-amino-N-(2-hydroxy-4-methoxyphenyl)-4-methylpentanamide
CID 102695232
(2S)-2-amino-N-[2-(4-iodo-2-methylanilino)-2-oxoethyl]-3-methylbutanamide
CID 82961519
3-amino-N-(2-hydroxy-4-methoxyphenyl)-3-phenylpropanamide
CID 102695385
N-(2-hydroxy-4-methoxyphenyl)-2-(4-methoxyphenyl)acetamide
CID 154796139
N-(2-hydroxy-4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 102695182
(2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide
CID 81424178
N-(2-hydroxy-4-methoxyphenyl)-3-(methylamino)propanamide
CID 102695280
5-amino-N-(2-hydroxy-4-methoxyphenyl)pentanamide
CID 102695132
(2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride
CID 119271120
(2S)-2-amino-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride
CID 119268231
(2S)-2-amino-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 22690639

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(2-hydroxy-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-(2-hydroxy-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide (CID 102695315) is (2S)-2-amino-N-[2-(2-hydroxy-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(2-hydroxy-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(2-hydroxy-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide is COc1ccc(NC(=O)CNC(=O)[C@@H](N)C(C)C)c(O)c1.
What is the InChIKey of (2S)-2-amino-N-[2-(2-hydroxy-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide?
The InChIKey is UVGMSOBGNPOFAL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-8(2)13(15)14(20)16-7-12(19)17-10-5-4-9(21-3)6-11(10)18/h4-6,8,13,18H,7,15H2,1-3H3,(H,16,20)(H,17,19)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(2-hydroxy-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide?
(2S)-2-amino-N-[2-(2-hydroxy-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide has a molecular weight of 295.34 g/mol, XLogP of 0.44, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(2-hydroxy-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 102695315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).