(2S)-2-amino-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide

C13H21N3O3S — CID 22690659

IUPAC(2S)-2-amino-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
SMILESCC(C)[C@H](N)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H21N3O3S/c1-9(2)12(14)13(17)16-8-7-10-3-5-11(6-4-10)20(15,18)19/h3-6,9,12H,7-8,14H2,1-2H3,(H,16,17)(H2,15,18,19)/t12-/m0/s1
InChIKeyVKTPZQOSTKYXKO-LBPRGKRZSA-N
MW299.40 g/mol
LogP-0.02
Rot. Bonds6

About (2S)-2-amino-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide

(2S)-2-amino-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide (PubChem CID 22690659) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
PubChem CID22690659
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name(2S)-2-amino-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
SMILESCC(C)[C@H](N)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H21N3O3S/c1-9(2)12(14)13(17)16-8-7-10-3-5-11(6-4-10)20(15,18)19/h3-6,9,12H,7-8,14H2,1-2H3,(H,16,17)(H2,15,18,19)/t12-/m0/s1
InChIKeyVKTPZQOSTKYXKO-LBPRGKRZSA-N
XLogP-0.02
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide;hydrochloride
CID 119263313
(2R)-2-amino-N-[2-(4-hydroxyphenyl)ethyl]-3-methylbutanamide
CID 79013339
(2S)-2-amino-N-[2-(4-ethylphenyl)ethyl]-3-methylbutanamide
CID 94689619
4-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]benzoic acid
CID 61160853
2-amino-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide;hydrochloride
CID 119263480
4-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 35156747
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 68795830
5-amino-2-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 104684895
2-methyl-N-[3-(4-sulfamoylphenyl)propyl]propanamide
CID 60905744
2-phenoxy-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 3875350
2-(4-methoxyphenyl)-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 110316930
4-[(3R)-3-aminobutyl]benzenesulfonamide
CID 54189732

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
The IUPAC name of (2S)-2-amino-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide (CID 22690659) is (2S)-2-amino-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
The canonical SMILES for (2S)-2-amino-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide is CC(C)[C@H](N)C(=O)NCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (2S)-2-amino-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
The InChIKey is VKTPZQOSTKYXKO-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-9(2)12(14)13(17)16-8-7-10-3-5-11(6-4-10)20(15,18)19/h3-6,9,12H,7-8,14H2,1-2H3,(H,16,17)(H2,15,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
(2S)-2-amino-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide has a molecular weight of 299.40 g/mol, XLogP of -0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide is sourced from PubChem (CID 22690659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).