(2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]propanamide;hydrochloride

C16H25ClN2OS — CID 119329248

IUPAC(2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]propanamide;hydrochloride
SMILESC[C@H](N)C(=O)Nc1cccc(CSC2CCCCC2)c1.Cl
InChIInChI=1S/C16H24N2OS.ClH/c1-12(17)16(19)18-14-7-5-6-13(10-14)11-20-15-8-3-2-4-9-15;/h5-7,10,12,15H,2-4,8-9,11,17H2,1H3,(H,18,19);1H/t12-;/m0./s1
InChIKeyXBKAHQJBEMVWSF-YDALLXLXSA-N
MW328.91 g/mol
LogP3.96
Rot. Bonds5

About (2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]propanamide;hydrochloride

(2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]propanamide;hydrochloride (PubChem CID 119329248) has the molecular formula C16H25ClN2OS and a molecular weight of 328.91 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]propanamide;hydrochloride
PubChem CID119329248
Molecular FormulaC16H25ClN2OS
Molecular Weight328.91 g/mol
Exact Mass328.14
IUPAC Name(2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]propanamide;hydrochloride
SMILESC[C@H](N)C(=O)Nc1cccc(CSC2CCCCC2)c1.Cl
InChIInChI=1S/C16H24N2OS.ClH/c1-12(17)16(19)18-14-7-5-6-13(10-14)11-20-15-8-3-2-4-9-15;/h5-7,10,12,15H,2-4,8-9,11,17H2,1H3,(H,18,19);1H/t12-;/m0./s1
InChIKeyXBKAHQJBEMVWSF-YDALLXLXSA-N
XLogP3.96
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.91
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119329256
2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]acetamide;hydrochloride
CID 119329252
2-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]-4-methylsulfonylbutanamide
CID 119957581
2-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]acetamide;hydrochloride
CID 119333538
4-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]butanamide
CID 119333559
(2S)-2-amino-4-methylsulfanyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]butanamide;hydrochloride
CID 119328938
3-[[3-(cyclohexylsulfanylmethyl)phenyl]carbamoyl-methylamino]propanoic acid
CID 122084918
2-amino-N-[3-(aminomethyl)phenyl]propanamide
CID 62070130
3-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]cyclopentane-1-carboxamide
CID 119801057
4-(aminomethyl)-N-[3-(cyclohexylsulfanylmethyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120933844
2-[3-[[(2R)-2-aminopropanoyl]amino]phenyl]acetic acid
CID 65350383
(3S)-N-[3-(cyclopentylsulfanylmethyl)phenyl]-3-hydroxypyrrolidine-1-carboxamide
CID 111475040

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]propanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]propanamide;hydrochloride (CID 119329248) is (2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]propanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]propanamide;hydrochloride is C[C@H](N)C(=O)Nc1cccc(CSC2CCCCC2)c1.Cl.
What is the InChIKey of (2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]propanamide;hydrochloride?
The InChIKey is XBKAHQJBEMVWSF-YDALLXLXSA-N. The full InChI is InChI=1S/C16H24N2OS.ClH/c1-12(17)16(19)18-14-7-5-6-13(10-14)11-20-15-8-3-2-4-9-15;/h5-7,10,12,15H,2-4,8-9,11,17H2,1H3,(H,18,19);1H/t12-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]propanamide;hydrochloride?
(2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]propanamide;hydrochloride has a molecular weight of 328.91 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]propanamide;hydrochloride is sourced from PubChem (CID 119329248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).