(2S)-2-amino-N-[3-(ethylsulfonylamino)propyl]-3-phenylpropanamide;hydrochloride

C14H24ClN3O3S — CID 119311621

IUPAC(2S)-2-amino-N-[3-(ethylsulfonylamino)propyl]-3-phenylpropanamide;hydrochloride
SMILESCCS(=O)(=O)NCCCNC(=O)[C@@H](N)Cc1ccccc1.Cl
InChIInChI=1S/C14H23N3O3S.ClH/c1-2-21(19,20)17-10-6-9-16-14(18)13(15)11-12-7-4-3-5-8-12;/h3-5,7-8,13,17H,2,6,9-11,15H2,1H3,(H,16,18);1H/t13-;/m0./s1
InChIKeyPGHMEBZQUMXHHY-ZOWNYOTGSA-N
MW349.88 g/mol
LogP0.42
Rot. Bonds9

About (2S)-2-amino-N-[3-(ethylsulfonylamino)propyl]-3-phenylpropanamide;hydrochloride

(2S)-2-amino-N-[3-(ethylsulfonylamino)propyl]-3-phenylpropanamide;hydrochloride (PubChem CID 119311621) has the molecular formula C14H24ClN3O3S and a molecular weight of 349.88 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(ethylsulfonylamino)propyl]-3-phenylpropanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(ethylsulfonylamino)propyl]-3-phenylpropanamide;hydrochloride
PubChem CID119311621
Molecular FormulaC14H24ClN3O3S
Molecular Weight349.88 g/mol
Exact Mass349.12
IUPAC Name(2S)-2-amino-N-[3-(ethylsulfonylamino)propyl]-3-phenylpropanamide;hydrochloride
SMILESCCS(=O)(=O)NCCCNC(=O)[C@@H](N)Cc1ccccc1.Cl
InChIInChI=1S/C14H23N3O3S.ClH/c1-2-21(19,20)17-10-6-9-16-14(18)13(15)11-12-7-4-3-5-8-12;/h3-5,7-8,13,17H,2,6,9-11,15H2,1H3,(H,16,18);1H/t13-;/m0./s1
InChIKeyPGHMEBZQUMXHHY-ZOWNYOTGSA-N
XLogP0.42
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.88
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-decyl-3-phenylpropanamide
CID 122423651
2-amino-N-ethylsulfonyl-3-phenylpropanamide
CID 103307138
2-amino-N-(3-hydroxypropyl)-3-phenylpropanamide
CID 14308256
2-amino-N-ethyl-3-phenylpropanamide;hydrochloride
CID 53409094
(2S)-2-amino-3-phenyl-N-(2-phenylethyl)propanamide;hydrochloride
CID 21308260
(2S)-2-amino-3-phenyl-N-[2-(propan-2-ylsulfamoyl)ethyl]propanamide;hydrochloride
CID 119309214
ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanoate;hydrochloride
CID 119290928
(2R)-2-amino-N-(3-methylsulfinylpropyl)-3-phenylpropanamide
CID 103796473
(2S)-2-amino-N-(8-aminooctyl)-3-phenylpropanamide
CID 134824441
2-amino-N-[3-(diethylamino)propyl]-3-phenylpropanamide
CID 24696027
(2S)-2-amino-N-(5-methylhexyl)-3-phenylpropanamide
CID 81433070
2-amino-N-(3-methoxypropyl)-3-phenylpropanamide
CID 43153328

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(ethylsulfonylamino)propyl]-3-phenylpropanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[3-(ethylsulfonylamino)propyl]-3-phenylpropanamide;hydrochloride (CID 119311621) is (2S)-2-amino-N-[3-(ethylsulfonylamino)propyl]-3-phenylpropanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[3-(ethylsulfonylamino)propyl]-3-phenylpropanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[3-(ethylsulfonylamino)propyl]-3-phenylpropanamide;hydrochloride is CCS(=O)(=O)NCCCNC(=O)[C@@H](N)Cc1ccccc1.Cl.
What is the InChIKey of (2S)-2-amino-N-[3-(ethylsulfonylamino)propyl]-3-phenylpropanamide;hydrochloride?
The InChIKey is PGHMEBZQUMXHHY-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H23N3O3S.ClH/c1-2-21(19,20)17-10-6-9-16-14(18)13(15)11-12-7-4-3-5-8-12;/h3-5,7-8,13,17H,2,6,9-11,15H2,1H3,(H,16,18);1H/t13-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[3-(ethylsulfonylamino)propyl]-3-phenylpropanamide;hydrochloride?
(2S)-2-amino-N-[3-(ethylsulfonylamino)propyl]-3-phenylpropanamide;hydrochloride has a molecular weight of 349.88 g/mol, XLogP of 0.42, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-(ethylsulfonylamino)propyl]-3-phenylpropanamide;hydrochloride is sourced from PubChem (CID 119311621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).