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

C12H17N3O3 — CID 93345247

IUPAC(2S)-2-amino-N-[(3-methoxyphenyl)methyl]butanediamide
SMILESCOc1cccc(CNC(=O)[C@@H](N)CC(N)=O)c1
InChIInChI=1S/C12H17N3O3/c1-18-9-4-2-3-8(5-9)7-15-12(17)10(13)6-11(14)16/h2-5,10H,6-7,13H2,1H3,(H2,14,16)(H,15,17)/t10-/m0/s1
InChIKeyZJSYZBLRSVTHNB-JTQLQIEISA-N
MW251.29 g/mol
LogP-0.49
Rot. Bonds6

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

(2S)-2-amino-N-[(3-methoxyphenyl)methyl]butanediamide (PubChem CID 93345247) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3-methoxyphenyl)methyl]butanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3-methoxyphenyl)methyl]butanediamide
PubChem CID93345247
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(2S)-2-amino-N-[(3-methoxyphenyl)methyl]butanediamide
SMILESCOc1cccc(CNC(=O)[C@@H](N)CC(N)=O)c1
InChIInChI=1S/C12H17N3O3/c1-18-9-4-2-3-8(5-9)7-15-12(17)10(13)6-11(14)16/h2-5,10H,6-7,13H2,1H3,(H2,14,16)(H,15,17)/t10-/m0/s1
InChIKeyZJSYZBLRSVTHNB-JTQLQIEISA-N
XLogP-0.49
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[(3-methoxyphenyl)methyl]butanediamide;hydrochloride
CID 119955853
2-amino-N-[(3-methoxyphenyl)methyl]-4-methylpentanamide
CID 60873373
(2S)-2-amino-N-[(3-methoxyphenyl)methyl]pentanamide
CID 107568769
(2R)-2-amino-N-[(3-methoxyphenyl)methyl]-3-methylbutanamide
CID 79013389
3-amino-N-[(3-methoxyphenyl)methyl]butanamide;hydrochloride
CID 119678228
N'-[(3-methoxyphenyl)methyl]oxamide
CID 69052749
2-amino-N-[(3-methoxyphenyl)methyl]-2-(4-methylphenyl)acetamide
CID 106151129
2-amino-N-[(1S)-1-(3-methoxyphenyl)ethyl]butanediamide
CID 81373933
2-(3-methoxyphenoxy)-N-[(3-methoxyphenyl)methyl]butanamide
CID 53284474
(2S)-2-acetamido-N-[(3-methoxyphenyl)methyl]propanamide
CID 34819984
N-[(3-methoxyphenyl)methyl]-N'-(2-methylpropyl)oxamide
CID 44902382
(2S)-2,4-dibromo-N-[(3-methoxyphenyl)methyl]butanamide
CID 67625242

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3-methoxyphenyl)methyl]butanediamide?
The IUPAC name of (2S)-2-amino-N-[(3-methoxyphenyl)methyl]butanediamide (CID 93345247) is (2S)-2-amino-N-[(3-methoxyphenyl)methyl]butanediamide.
What is the SMILES notation for (2S)-2-amino-N-[(3-methoxyphenyl)methyl]butanediamide?
The canonical SMILES for (2S)-2-amino-N-[(3-methoxyphenyl)methyl]butanediamide is COc1cccc(CNC(=O)[C@@H](N)CC(N)=O)c1.
What is the InChIKey of (2S)-2-amino-N-[(3-methoxyphenyl)methyl]butanediamide?
The InChIKey is ZJSYZBLRSVTHNB-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17N3O3/c1-18-9-4-2-3-8(5-9)7-15-12(17)10(13)6-11(14)16/h2-5,10H,6-7,13H2,1H3,(H2,14,16)(H,15,17)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3-methoxyphenyl)methyl]butanediamide?
(2S)-2-amino-N-[(3-methoxyphenyl)methyl]butanediamide has a molecular weight of 251.29 g/mol, XLogP of -0.49, 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-[(3-methoxyphenyl)methyl]butanediamide is sourced from PubChem (CID 93345247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).