(2S)-N-(2-aminoethyl)-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide

C12H17ClN2OS — CID 87670182

IUPAC(2S)-N-(2-aminoethyl)-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide
SMILESNCCNC(=O)[C@@H](CS)Cc1cccc(Cl)c1
InChIInChI=1S/C12H17ClN2OS/c13-11-3-1-2-9(7-11)6-10(8-17)12(16)15-5-4-14/h1-3,7,10,17H,4-6,8,14H2,(H,15,16)/t10-/m1/s1
InChIKeyHSVMZAKEBVRRAI-SNVBAGLBSA-N
MW272.80 g/mol
LogP1.50
Rot. Bonds6

About (2S)-N-(2-aminoethyl)-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide

(2S)-N-(2-aminoethyl)-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide (PubChem CID 87670182) has the molecular formula C12H17ClN2OS and a molecular weight of 272.80 g/mol. Its IUPAC name is (2S)-N-(2-aminoethyl)-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2-aminoethyl)-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide
PubChem CID87670182
Molecular FormulaC12H17ClN2OS
Molecular Weight272.80 g/mol
Exact Mass272.08
IUPAC Name(2S)-N-(2-aminoethyl)-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide
SMILESNCCNC(=O)[C@@H](CS)Cc1cccc(Cl)c1
InChIInChI=1S/C12H17ClN2OS/c13-11-3-1-2-9(7-11)6-10(8-17)12(16)15-5-4-14/h1-3,7,10,17H,4-6,8,14H2,(H,15,16)/t10-/m1/s1
InChIKeyHSVMZAKEBVRRAI-SNVBAGLBSA-N
XLogP1.50
TPSA55.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-2-(3-chlorophenyl)acetamide;hydrochloride
CID 119385267
N-(2-aminoethyl)-3-(3-chlorophenyl)propanamide
CID 94684838
3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 120515175
4-amino-N-[(3-chlorophenyl)methyl]-2-methylbutanamide
CID 80542146
N-(2-aminoethyl)-2-(3-chlorophenyl)propanamide;hydrochloride
CID 119385148
3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonic acid
CID 15120721
N-[(3-chlorophenyl)methyl]-2-ethylbutanamide
CID 17071149
2-(aminomethyl)-N-[(3-chlorophenyl)methyl]pentanamide
CID 65226161
N-[2-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 4249207
(2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl-butanoylamino]ethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide
CID 87165642
methyl 2-bromo-3-(3-chlorophenyl)propanoate
CID 43826387
(2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methylamino]-2-oxoethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide
CID 87460748

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-aminoethyl)-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide?
The IUPAC name of (2S)-N-(2-aminoethyl)-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide (CID 87670182) is (2S)-N-(2-aminoethyl)-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(2-aminoethyl)-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide?
The canonical SMILES for (2S)-N-(2-aminoethyl)-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide is NCCNC(=O)[C@@H](CS)Cc1cccc(Cl)c1.
What is the InChIKey of (2S)-N-(2-aminoethyl)-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide?
The InChIKey is HSVMZAKEBVRRAI-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H17ClN2OS/c13-11-3-1-2-9(7-11)6-10(8-17)12(16)15-5-4-14/h1-3,7,10,17H,4-6,8,14H2,(H,15,16)/t10-/m1/s1.
What are the key properties of (2S)-N-(2-aminoethyl)-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide?
(2S)-N-(2-aminoethyl)-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide has a molecular weight of 272.80 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-aminoethyl)-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide is sourced from PubChem (CID 87670182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).