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

C14H21N3O2S — CID 104907289

IUPAC(2R)-2-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-4-methylsulfanylbutanamide
SMILESCNC(=O)Cc1ccc(NC(=O)[C@H](N)CCSC)cc1
InChIInChI=1S/C14H21N3O2S/c1-16-13(18)9-10-3-5-11(6-4-10)17-14(19)12(15)7-8-20-2/h3-6,12H,7-9,15H2,1-2H3,(H,16,18)(H,17,19)/t12-/m1/s1
InChIKeyJECKYETUCOXSEB-GFCCVEGCSA-N
MW295.41 g/mol
LogP0.99
Rot. Bonds7

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

(2R)-2-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-4-methylsulfanylbutanamide (PubChem CID 104907289) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is (2R)-2-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-4-methylsulfanylbutanamide
PubChem CID104907289
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name(2R)-2-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-4-methylsulfanylbutanamide
SMILESCNC(=O)Cc1ccc(NC(=O)[C@H](N)CCSC)cc1
InChIInChI=1S/C14H21N3O2S/c1-16-13(18)9-10-3-5-11(6-4-10)17-14(19)12(15)7-8-20-2/h3-6,12H,7-9,15H2,1-2H3,(H,16,18)(H,17,19)/t12-/m1/s1
InChIKeyJECKYETUCOXSEB-GFCCVEGCSA-N
XLogP0.99
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 ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide
CID 119319639
(2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide
CID 61179133
(2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119319638
3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]propanoic acid
CID 115340050
(2S)-2-amino-4-methylsulfanyl-N-[4-(propan-2-yloxymethyl)phenyl]butanamide
CID 119300044
(2R)-2-amino-N-[4-(cyanomethyl)phenyl]-4-methylsulfanylbutanamide
CID 104907338
N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride
CID 119278734
(2S)-2-amino-4-methylsulfanyl-N-pyridin-4-ylbutanamide
CID 61148006
ethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate
CID 104907269
(2R)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-4-methylsulfanylbutanamide
CID 104907564
(2S)-2-amino-N-[4-[3-(dimethylamino)propanoylamino]phenyl]-4-methylsulfanylbutanamide
CID 119868241
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-dimethylbenzamide
CID 104907166

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2R)-2-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-4-methylsulfanylbutanamide (CID 104907289) is (2R)-2-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-2-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2R)-2-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-4-methylsulfanylbutanamide is CNC(=O)Cc1ccc(NC(=O)[C@H](N)CCSC)cc1.
What is the InChIKey of (2R)-2-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-4-methylsulfanylbutanamide?
The InChIKey is JECKYETUCOXSEB-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-16-13(18)9-10-3-5-11(6-4-10)17-14(19)12(15)7-8-20-2/h3-6,12H,7-9,15H2,1-2H3,(H,16,18)(H,17,19)/t12-/m1/s1.
What are the key properties of (2R)-2-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-4-methylsulfanylbutanamide?
(2R)-2-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-4-methylsulfanylbutanamide has a molecular weight of 295.41 g/mol, XLogP of 0.99, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 104907289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).