(2S)-2-amino-N'-[(2-methylphenyl)methyl]butanediamide

C12H17N3O2 — CID 58987437

IUPAC(2S)-2-amino-N'-[(2-methylphenyl)methyl]butanediamide
SMILESCc1ccccc1CNC(=O)C[C@H](N)C(N)=O
InChIInChI=1S/C12H17N3O2/c1-8-4-2-3-5-9(8)7-15-11(16)6-10(13)12(14)17/h2-5,10H,6-7,13H2,1H3,(H2,14,17)(H,15,16)/t10-/m0/s1
InChIKeyIYCRBYDMNDUVOP-JTQLQIEISA-N
MW235.29 g/mol
LogP-0.19
Rot. Bonds5

About (2S)-2-amino-N'-[(2-methylphenyl)methyl]butanediamide

(2S)-2-amino-N'-[(2-methylphenyl)methyl]butanediamide (PubChem CID 58987437) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is (2S)-2-amino-N'-[(2-methylphenyl)methyl]butanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N'-[(2-methylphenyl)methyl]butanediamide
PubChem CID58987437
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name(2S)-2-amino-N'-[(2-methylphenyl)methyl]butanediamide
SMILESCc1ccccc1CNC(=O)C[C@H](N)C(N)=O
InChIInChI=1S/C12H17N3O2/c1-8-4-2-3-5-9(8)7-15-11(16)6-10(13)12(14)17/h2-5,10H,6-7,13H2,1H3,(H2,14,17)(H,15,16)/t10-/m0/s1
InChIKeyIYCRBYDMNDUVOP-JTQLQIEISA-N
XLogP-0.19
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[(2-methylphenyl)methyl]butanamide;hydrochloride
CID 119270636
(2S)-2-amino-3,3-dimethyl-N-[(2-methylphenyl)methyl]butanamide;hydrochloride
CID 119688348
(2S)-2-amino-4-methyl-N-[(2-methylphenyl)methyl]pentanamide
CID 22691003
2-chloro-N-[(2-methylphenyl)methyl]acetamide
CID 9291148
N-[(2-methylphenyl)methyl]-2-[(2-methylphenyl)methylamino]acetamide
CID 108996489
N-[(2-methylphenyl)methyl]-N'-(2-methylpropyl)propanediamide
CID 108941562
3,3-dimethyl-N-[(2-methylphenyl)methyl]butanamide
CID 110755430
N-[(2-methylphenyl)methyl]-2-(2-methylphenyl)sulfanylacetamide
CID 9104654
(2-methylphenyl)methylthiourea
CID 18399980
3-amino-N-[[2-(2-methylphenoxy)phenyl]methyl]butanamide;hydrochloride
CID 119777822
2-amino-3-[(2-methylphenyl)methylamino]propanoic acid
CID 64583841
2-ethoxy-N-[(2-methylphenyl)methyl]acetamide
CID 60646213

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N'-[(2-methylphenyl)methyl]butanediamide?
The IUPAC name of (2S)-2-amino-N'-[(2-methylphenyl)methyl]butanediamide (CID 58987437) is (2S)-2-amino-N'-[(2-methylphenyl)methyl]butanediamide.
What is the SMILES notation for (2S)-2-amino-N'-[(2-methylphenyl)methyl]butanediamide?
The canonical SMILES for (2S)-2-amino-N'-[(2-methylphenyl)methyl]butanediamide is Cc1ccccc1CNC(=O)C[C@H](N)C(N)=O.
What is the InChIKey of (2S)-2-amino-N'-[(2-methylphenyl)methyl]butanediamide?
The InChIKey is IYCRBYDMNDUVOP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17N3O2/c1-8-4-2-3-5-9(8)7-15-11(16)6-10(13)12(14)17/h2-5,10H,6-7,13H2,1H3,(H2,14,17)(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-N'-[(2-methylphenyl)methyl]butanediamide?
(2S)-2-amino-N'-[(2-methylphenyl)methyl]butanediamide has a molecular weight of 235.29 g/mol, XLogP of -0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N'-[(2-methylphenyl)methyl]butanediamide is sourced from PubChem (CID 58987437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).