4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-methylbenzamide

C14H21N3O2S — CID 61250668

IUPAC4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CNC(=O)[C@@H](N)CCSC)cc1
InChIInChI=1S/C14H21N3O2S/c1-16-13(18)11-5-3-10(4-6-11)9-17-14(19)12(15)7-8-20-2/h3-6,12H,7-9,15H2,1-2H3,(H,16,18)(H,17,19)/t12-/m0/s1
InChIKeyQNQSPNUTRPBTSN-LBPRGKRZSA-N
MW295.41 g/mol
LogP0.74
Rot. Bonds7

About 4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-methylbenzamide

4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-methylbenzamide (PubChem CID 61250668) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-methylbenzamide
PubChem CID61250668
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CNC(=O)[C@@H](N)CCSC)cc1
InChIInChI=1S/C14H21N3O2S/c1-16-13(18)11-5-3-10(4-6-11)9-17-14(19)12(15)7-8-20-2/h3-6,12H,7-9,15H2,1-2H3,(H,16,18)(H,17,19)/t12-/m0/s1
InChIKeyQNQSPNUTRPBTSN-LBPRGKRZSA-N
XLogP0.74
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 ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[(4-aminophenyl)methyl]-4-methylsulfanylbutanamide
CID 23598003
(2R)-2-amino-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 104906766
2-amino-4-methylsulfanyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]butanamide;hydrochloride
CID 119274105
(2S)-2-[[4-[[[(2R)-2-amino-3-sulfanylpropanoyl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 88555899
(2S)-2-amino-N-[[4-(4-fluorophenoxy)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119274865
(2R)-2-amino-N-(furan-3-ylmethyl)-4-methylsulfanylbutanamide
CID 104909117
N-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide;hydrochloride
CID 119298711
(2S)-2-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119301150
(2S)-2-amino-4-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide
CID 119838437
4-[(carbamoylamino)methyl]-N-methylbenzamide
CID 39969427
2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylamino]-3-oxopropanoic acid
CID 114898130
(2S)-2-amino-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-4-methylsulfanylbutanamide
CID 119842498

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-methylbenzamide (CID 61250668) is 4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CNC(=O)[C@@H](N)CCSC)cc1.
What is the InChIKey of 4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-methylbenzamide?
The InChIKey is QNQSPNUTRPBTSN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-16-13(18)11-5-3-10(4-6-11)9-17-14(19)12(15)7-8-20-2/h3-6,12H,7-9,15H2,1-2H3,(H,16,18)(H,17,19)/t12-/m0/s1.
What are the key properties of 4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-methylbenzamide?
4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-methylbenzamide has a molecular weight of 295.41 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 61250668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).