(2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide

C14H21N3O2S — CID 61179133

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide
SMILESCCC(=O)Nc1ccc(NC(=O)[C@@H](N)CCSC)cc1
InChIInChI=1S/C14H21N3O2S/c1-3-13(18)16-10-4-6-11(7-5-10)17-14(19)12(15)8-9-20-2/h4-7,12H,3,8-9,15H2,1-2H3,(H,16,18)(H,17,19)/t12-/m0/s1
InChIKeyNWCXNEFIBOTUKZ-LBPRGKRZSA-N
MW295.41 g/mol
LogP2.05
Rot. Bonds7

About (2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide

(2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide (PubChem CID 61179133) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide
PubChem CID61179133
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide
SMILESCCC(=O)Nc1ccc(NC(=O)[C@@H](N)CCSC)cc1
InChIInChI=1S/C14H21N3O2S/c1-3-13(18)16-10-4-6-11(7-5-10)17-14(19)12(15)8-9-20-2/h4-7,12H,3,8-9,15H2,1-2H3,(H,16,18)(H,17,19)/t12-/m0/s1
InChIKeyNWCXNEFIBOTUKZ-LBPRGKRZSA-N
XLogP2.05
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[4-(propanoylamino)phenyl]pentanamide
CID 107568598
N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride
CID 119278734
(2R)-2-amino-N-[2-chloro-5-(propanoylamino)phenyl]-4-methylsulfanylbutanamide
CID 104907146
(2R)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-4-methylsulfanylbutanamide
CID 104907564
ethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate
CID 104907269
(2S)-2-amino-N-[4-[3-(dimethylamino)propanoylamino]phenyl]-4-methylsulfanylbutanamide
CID 119868241
(2R)-2-amino-N-(4-butan-2-ylphenyl)-4-methylsulfanylbutanamide
CID 104907160
(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
(2S)-2-amino-4-methylsulfanyl-N-pyridin-4-ylbutanamide
CID 61148006
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide;hydrochloride
CID 119298483
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-dimethylbenzamide
CID 104907166

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide (CID 61179133) is (2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide is CCC(=O)Nc1ccc(NC(=O)[C@@H](N)CCSC)cc1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide?
The InChIKey is NWCXNEFIBOTUKZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-3-13(18)16-10-4-6-11(7-5-10)17-14(19)12(15)8-9-20-2/h4-7,12H,3,8-9,15H2,1-2H3,(H,16,18)(H,17,19)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide?
(2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide has a molecular weight of 295.41 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide is sourced from PubChem (CID 61179133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).