(2S)-2-amino-N-[(2,3-dimethoxyphenyl)methyl]butanediamide

C13H19N3O4 — CID 131861350

IUPAC(2S)-2-amino-N-[(2,3-dimethoxyphenyl)methyl]butanediamide
SMILESCOc1cccc(CNC(=O)[C@@H](N)CC(N)=O)c1OC
InChIInChI=1S/C13H19N3O4/c1-19-10-5-3-4-8(12(10)20-2)7-16-13(18)9(14)6-11(15)17/h3-5,9H,6-7,14H2,1-2H3,(H2,15,17)(H,16,18)/t9-/m0/s1
InChIKeyQMPGJEHHHXEBML-VIFPVBQESA-N
MW281.31 g/mol
LogP-0.48
Rot. Bonds7

About (2S)-2-amino-N-[(2,3-dimethoxyphenyl)methyl]butanediamide

(2S)-2-amino-N-[(2,3-dimethoxyphenyl)methyl]butanediamide (PubChem CID 131861350) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2,3-dimethoxyphenyl)methyl]butanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2,3-dimethoxyphenyl)methyl]butanediamide
PubChem CID131861350
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name(2S)-2-amino-N-[(2,3-dimethoxyphenyl)methyl]butanediamide
SMILESCOc1cccc(CNC(=O)[C@@H](N)CC(N)=O)c1OC
InChIInChI=1S/C13H19N3O4/c1-19-10-5-3-4-8(12(10)20-2)7-16-13(18)9(14)6-11(15)17/h3-5,9H,6-7,14H2,1-2H3,(H2,15,17)(H,16,18)/t9-/m0/s1
InChIKeyQMPGJEHHHXEBML-VIFPVBQESA-N
XLogP-0.48
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[(2,3-dimethoxyphenyl)methyl]-3-methoxypropanamide;hydrochloride
CID 120985304
(2S)-2-amino-N-[(2,3-dimethoxyphenyl)methyl]-3-methoxypropanamide
CID 83337824
2-amino-N-[(2,4-dimethoxyphenyl)methyl]butanediamide;hydrochloride
CID 119956336
2-amino-N-[[2-(methoxymethyl)phenyl]methyl]butanediamide;hydrochloride
CID 119956519
(2S)-2-amino-N-[(2-hydroxyphenyl)methyl]butanediamide
CID 96913231
2-amino-N-[(2-methoxy-3-pyridinyl)methyl]butanediamide
CID 54927008
(2S)-2-amino-3-(2,3-dimethoxyphenyl)propanoic acid
CID 40616340
N-[(2,3-dimethoxyphenyl)methyl]-2-methoxyacetamide
CID 47161214
(2S)-2-amino-N-[(3-methoxyphenyl)methyl]butanediamide
CID 93345247
2-amino-N-[(3-methoxyphenyl)methyl]butanediamide;hydrochloride
CID 119955853
N-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylphenyl)acetamide
CID 46590423
N-[(2,3-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)acetamide
CID 46590636

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2,3-dimethoxyphenyl)methyl]butanediamide?
The IUPAC name of (2S)-2-amino-N-[(2,3-dimethoxyphenyl)methyl]butanediamide (CID 131861350) is (2S)-2-amino-N-[(2,3-dimethoxyphenyl)methyl]butanediamide.
What is the SMILES notation for (2S)-2-amino-N-[(2,3-dimethoxyphenyl)methyl]butanediamide?
The canonical SMILES for (2S)-2-amino-N-[(2,3-dimethoxyphenyl)methyl]butanediamide is COc1cccc(CNC(=O)[C@@H](N)CC(N)=O)c1OC.
What is the InChIKey of (2S)-2-amino-N-[(2,3-dimethoxyphenyl)methyl]butanediamide?
The InChIKey is QMPGJEHHHXEBML-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19N3O4/c1-19-10-5-3-4-8(12(10)20-2)7-16-13(18)9(14)6-11(15)17/h3-5,9H,6-7,14H2,1-2H3,(H2,15,17)(H,16,18)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2,3-dimethoxyphenyl)methyl]butanediamide?
(2S)-2-amino-N-[(2,3-dimethoxyphenyl)methyl]butanediamide has a molecular weight of 281.31 g/mol, XLogP of -0.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2,3-dimethoxyphenyl)methyl]butanediamide is sourced from PubChem (CID 131861350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).