(2R)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-4-methylsulfanylbutanamide

C13H21N3O3S2 — CID 104907564

IUPAC(2R)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-4-methylsulfanylbutanamide
SMILESCCS(=O)(=O)Nc1ccc(NC(=O)[C@H](N)CCSC)cc1
InChIInChI=1S/C13H21N3O3S2/c1-3-21(18,19)16-11-6-4-10(5-7-11)15-13(17)12(14)8-9-20-2/h4-7,12,16H,3,8-9,14H2,1-2H3,(H,15,17)/t12-/m1/s1
InChIKeyUCHPDQKXBXMPGG-GFCCVEGCSA-N
MW331.46 g/mol
LogP1.47
Rot. Bonds8

About (2R)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-4-methylsulfanylbutanamide

(2R)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-4-methylsulfanylbutanamide (PubChem CID 104907564) has the molecular formula C13H21N3O3S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (2R)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-4-methylsulfanylbutanamide
PubChem CID104907564
Molecular FormulaC13H21N3O3S2
Molecular Weight331.46 g/mol
Exact Mass331.10
IUPAC Name(2R)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-4-methylsulfanylbutanamide
SMILESCCS(=O)(=O)Nc1ccc(NC(=O)[C@H](N)CCSC)cc1
InChIInChI=1S/C13H21N3O3S2/c1-3-21(18,19)16-11-6-4-10(5-7-11)15-13(17)12(14)8-9-20-2/h4-7,12,16H,3,8-9,14H2,1-2H3,(H,15,17)/t12-/m1/s1
InChIKeyUCHPDQKXBXMPGG-GFCCVEGCSA-N
XLogP1.47
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide
CID 61179133
ethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate
CID 104907269
2-amino-N-[4-(ethylsulfonylamino)phenyl]-4-methoxybutanamide
CID 62473931
(2S)-2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylbutanamide
CID 61179801
(2R)-2-amino-N-(4-butan-2-ylphenyl)-4-methylsulfanylbutanamide
CID 104907160
(2S)-2-amino-4-methylsulfanyl-N-pyridin-4-ylbutanamide
CID 61148006
N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride
CID 119278734
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-dimethylbenzamide
CID 104907166
(2R)-2-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-4-methylsulfanylbutanamide
CID 104907289
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide
CID 61180699
(2R)-2-amino-N-[4-(cyanomethyl)phenyl]-4-methylsulfanylbutanamide
CID 104907338
3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]propanoic acid
CID 115340050

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2R)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-4-methylsulfanylbutanamide (CID 104907564) is (2R)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2R)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-4-methylsulfanylbutanamide is CCS(=O)(=O)Nc1ccc(NC(=O)[C@H](N)CCSC)cc1.
What is the InChIKey of (2R)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-4-methylsulfanylbutanamide?
The InChIKey is UCHPDQKXBXMPGG-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H21N3O3S2/c1-3-21(18,19)16-11-6-4-10(5-7-11)15-13(17)12(14)8-9-20-2/h4-7,12,16H,3,8-9,14H2,1-2H3,(H,15,17)/t12-/m1/s1.
What are the key properties of (2R)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-4-methylsulfanylbutanamide?
(2R)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-4-methylsulfanylbutanamide has a molecular weight of 331.46 g/mol, XLogP of 1.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 104907564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).