[4-[[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]methyl]phenyl]carbamic acid

C13H19N3O5S — CID 146417937

IUPAC[4-[[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]methyl]phenyl]carbamic acid
SMILESCS(=O)(=O)CC[C@H](N)C(=O)NCc1ccc(NC(=O)O)cc1
InChIInChI=1S/C13H19N3O5S/c1-22(20,21)7-6-11(14)12(17)15-8-9-2-4-10(5-3-9)16-13(18)19/h2-5,11,16H,6-8,14H2,1H3,(H,15,17)(H,18,19)/t11-/m0/s1
InChIKeyJWNDMQNWCOEYCZ-NSHDSACASA-N
MW329.38 g/mol
LogP0.15
Rot. Bonds7

About [4-[[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]methyl]phenyl]carbamic acid

[4-[[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]methyl]phenyl]carbamic acid (PubChem CID 146417937) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is [4-[[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]methyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]methyl]phenyl]carbamic acid
PubChem CID146417937
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC Name[4-[[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]methyl]phenyl]carbamic acid
SMILESCS(=O)(=O)CC[C@H](N)C(=O)NCc1ccc(NC(=O)O)cc1
InChIInChI=1S/C13H19N3O5S/c1-22(20,21)7-6-11(14)12(17)15-8-9-2-4-10(5-3-9)16-13(18)19/h2-5,11,16H,6-8,14H2,1H3,(H,15,17)(H,18,19)/t11-/m0/s1
InChIKeyJWNDMQNWCOEYCZ-NSHDSACASA-N
XLogP0.15
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [4-[[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]methyl]phenyl]carbamic acid with MolForge

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Related Compounds

2-amino-4-methylsulfonyl-N-[[4-(phenoxymethyl)phenyl]methyl]butanamide
CID 119956525
N-(4-acetamidophenyl)-2-amino-4-methylsulfonylbutanamide
CID 43109034
benzyl N-[1-[[4-(2-methylpropanoylamino)phenyl]methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 55794362
2-amino-4-methylsulfonyl-N-[(2,4,6-trimethylphenyl)methyl]butanamide
CID 119956480
4-[(2-amino-4-methylsulfonylbutanoyl)amino]-N-methylbenzamide
CID 43702745
2-amino-N-(2,2-diphenylethyl)-4-methylsulfonylbutanamide
CID 119956068
(2R)-N-[(4-acetamidophenyl)methyl]-2-amino-4-methylpentanamide
CID 104903275
2-amino-4-methylsulfonyl-N-(4-propan-2-yloxyphenyl)butanamide
CID 43123167
2-amino-N-(3,5-dimethylphenyl)-4-methylsulfonylbutanamide
CID 24702867
2-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-4-methylsulfonylbutanamide;hydrochloride
CID 119957205
2-amino-N-[(1-methylpyrazol-3-yl)methyl]-4-methylsulfonylbutanamide
CID 82881520
2-amino-4-methylsulfonyl-N-(1H-pyrazol-5-ylmethyl)butanamide
CID 61284119

Frequently Asked Questions

What is the IUPAC name of [4-[[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]methyl]phenyl]carbamic acid?
The IUPAC name of [4-[[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]methyl]phenyl]carbamic acid (CID 146417937) is [4-[[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]methyl]phenyl]carbamic acid.
What is the SMILES notation for [4-[[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]methyl]phenyl]carbamic acid?
The canonical SMILES for [4-[[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]methyl]phenyl]carbamic acid is CS(=O)(=O)CC[C@H](N)C(=O)NCc1ccc(NC(=O)O)cc1.
What is the InChIKey of [4-[[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]methyl]phenyl]carbamic acid?
The InChIKey is JWNDMQNWCOEYCZ-NSHDSACASA-N. The full InChI is InChI=1S/C13H19N3O5S/c1-22(20,21)7-6-11(14)12(17)15-8-9-2-4-10(5-3-9)16-13(18)19/h2-5,11,16H,6-8,14H2,1H3,(H,15,17)(H,18,19)/t11-/m0/s1.
What are the key properties of [4-[[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]methyl]phenyl]carbamic acid?
[4-[[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]methyl]phenyl]carbamic acid has a molecular weight of 329.38 g/mol, XLogP of 0.15, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]methyl]phenyl]carbamic acid is sourced from PubChem (CID 146417937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).