(2S)-2-amino-N-[2-[3-(methylamino)-3-oxopropyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride

C15H24ClN3O2S — CID 154912746

IUPAC(2S)-2-amino-N-[2-[3-(methylamino)-3-oxopropyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCNC(=O)CCc1ccccc1NC(=O)[C@@H](N)CCSC.Cl
InChIInChI=1S/C15H23N3O2S.ClH/c1-17-14(19)8-7-11-5-3-4-6-13(11)18-15(20)12(16)9-10-21-2;/h3-6,12H,7-10,16H2,1-2H3,(H,17,19)(H,18,20);1H/t12-;/m0./s1
InChIKeyIFNPFRVIFIQZLP-YDALLXLXSA-N
MW345.90 g/mol
LogP1.81
Rot. Bonds8

About (2S)-2-amino-N-[2-[3-(methylamino)-3-oxopropyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-[2-[3-(methylamino)-3-oxopropyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 154912746) has the molecular formula C15H24ClN3O2S and a molecular weight of 345.90 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[3-(methylamino)-3-oxopropyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-[3-(methylamino)-3-oxopropyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride
PubChem CID154912746
Molecular FormulaC15H24ClN3O2S
Molecular Weight345.90 g/mol
Exact Mass345.13
IUPAC Name(2S)-2-amino-N-[2-[3-(methylamino)-3-oxopropyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCNC(=O)CCc1ccccc1NC(=O)[C@@H](N)CCSC.Cl
InChIInChI=1S/C15H23N3O2S.ClH/c1-17-14(19)8-7-11-5-3-4-6-13(11)18-15(20)12(16)9-10-21-2;/h3-6,12H,7-10,16H2,1-2H3,(H,17,19)(H,18,20);1H/t12-;/m0./s1
InChIKeyIFNPFRVIFIQZLP-YDALLXLXSA-N
XLogP1.81
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.90
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-(2-ethylphenyl)-4-methylsulfanylbutanamide
CID 22691889
2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid
CID 62535735
(2R)-2-amino-N-(2-bromophenyl)-4-methylsulfanylbutanamide
CID 104906820
(2R)-2-amino-N-(2-chlorophenyl)-4-methylsulfanylbutanamide
CID 104906824
(2R)-2-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-4-methylsulfanylbutanamide
CID 104907289
methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate
CID 104907008
(2S)-2-amino-N-(2-ethoxyphenyl)-4-methylsulfanylbutanamide
CID 22691913
3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid
CID 104907066
(2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119319638
2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-6-fluorobenzoic acid
CID 104907999
(2S)-2-amino-4-methylsulfanyl-N-[2-(2-oxopyrrolidin-1-yl)phenyl]butanamide
CID 61274381
2-amino-4-methylsulfanyl-N-naphthalen-2-ylbutanamide;hydrochloride
CID 18408186

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[3-(methylamino)-3-oxopropyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-[3-(methylamino)-3-oxopropyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride (CID 154912746) is (2S)-2-amino-N-[2-[3-(methylamino)-3-oxopropyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-[3-(methylamino)-3-oxopropyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-[3-(methylamino)-3-oxopropyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride is CNC(=O)CCc1ccccc1NC(=O)[C@@H](N)CCSC.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-[3-(methylamino)-3-oxopropyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is IFNPFRVIFIQZLP-YDALLXLXSA-N. The full InChI is InChI=1S/C15H23N3O2S.ClH/c1-17-14(19)8-7-11-5-3-4-6-13(11)18-15(20)12(16)9-10-21-2;/h3-6,12H,7-10,16H2,1-2H3,(H,17,19)(H,18,20);1H/t12-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[2-[3-(methylamino)-3-oxopropyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[2-[3-(methylamino)-3-oxopropyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 345.90 g/mol, XLogP of 1.81, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-[3-(methylamino)-3-oxopropyl]phenyl]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 154912746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).