(2S)-2-(2-aminoethylsulfonylamino)-3-phenyl-N-(4-phenylbutyl)propanamide

C21H29N3O3S — CID 173149220

IUPAC(2S)-2-(2-aminoethylsulfonylamino)-3-phenyl-N-(4-phenylbutyl)propanamide
SMILESNCCS(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCc1ccccc1
InChIInChI=1S/C21H29N3O3S/c22-14-16-28(26,27)24-20(17-19-12-5-2-6-13-19)21(25)23-15-8-7-11-18-9-3-1-4-10-18/h1-6,9-10,12-13,20,24H,7-8,11,14-17,22H2,(H,23,25)/t20-/m0/s1
InChIKeyJTOATNYUOKMEJI-FQEVSTJZSA-N
MW403.55 g/mol
LogP1.61
Rot. Bonds12

About (2S)-2-(2-aminoethylsulfonylamino)-3-phenyl-N-(4-phenylbutyl)propanamide

(2S)-2-(2-aminoethylsulfonylamino)-3-phenyl-N-(4-phenylbutyl)propanamide (PubChem CID 173149220) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is (2S)-2-(2-aminoethylsulfonylamino)-3-phenyl-N-(4-phenylbutyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(2-aminoethylsulfonylamino)-3-phenyl-N-(4-phenylbutyl)propanamide
PubChem CID173149220
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name(2S)-2-(2-aminoethylsulfonylamino)-3-phenyl-N-(4-phenylbutyl)propanamide
SMILESNCCS(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCc1ccccc1
InChIInChI=1S/C21H29N3O3S/c22-14-16-28(26,27)24-20(17-19-12-5-2-6-13-19)21(25)23-15-8-7-11-18-9-3-1-4-10-18/h1-6,9-10,12-13,20,24H,7-8,11,14-17,22H2,(H,23,25)/t20-/m0/s1
InChIKeyJTOATNYUOKMEJI-FQEVSTJZSA-N
XLogP1.61
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 51.61
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

[[4-[(2S)-2-(2-aminoethylsulfonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphonic acid
CID 11577379
benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate
CID 141145245
(2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide
CID 156899646
(3S)-3-amino-4-oxo-6-phenyl-5-(3-phenylpropylsulfonylamino)hexanoic acid
CID 154445983
2-[2-amino-4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid
CID 21132852
difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(trifluoromethylsulfonylamino)propyl]phenoxy]phosphinic acid
CID 87568827
(2S)-N-butyl-2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanamide
CID 40601003
(2S)-2-[[(2S)-2-(4-aminobutylsulfonylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 139797469
[difluoro-[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]methyl]phosphonic acid
CID 68764448
methyl 2-(4-chlorobutylsulfonylamino)-3-phenylpropanoate
CID 116815015
2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfonic acid
CID 46208268
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43890705

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-aminoethylsulfonylamino)-3-phenyl-N-(4-phenylbutyl)propanamide?
The IUPAC name of (2S)-2-(2-aminoethylsulfonylamino)-3-phenyl-N-(4-phenylbutyl)propanamide (CID 173149220) is (2S)-2-(2-aminoethylsulfonylamino)-3-phenyl-N-(4-phenylbutyl)propanamide.
What is the SMILES notation for (2S)-2-(2-aminoethylsulfonylamino)-3-phenyl-N-(4-phenylbutyl)propanamide?
The canonical SMILES for (2S)-2-(2-aminoethylsulfonylamino)-3-phenyl-N-(4-phenylbutyl)propanamide is NCCS(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCc1ccccc1.
What is the InChIKey of (2S)-2-(2-aminoethylsulfonylamino)-3-phenyl-N-(4-phenylbutyl)propanamide?
The InChIKey is JTOATNYUOKMEJI-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H29N3O3S/c22-14-16-28(26,27)24-20(17-19-12-5-2-6-13-19)21(25)23-15-8-7-11-18-9-3-1-4-10-18/h1-6,9-10,12-13,20,24H,7-8,11,14-17,22H2,(H,23,25)/t20-/m0/s1.
What are the key properties of (2S)-2-(2-aminoethylsulfonylamino)-3-phenyl-N-(4-phenylbutyl)propanamide?
(2S)-2-(2-aminoethylsulfonylamino)-3-phenyl-N-(4-phenylbutyl)propanamide has a molecular weight of 403.55 g/mol, XLogP of 1.61, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-aminoethylsulfonylamino)-3-phenyl-N-(4-phenylbutyl)propanamide is sourced from PubChem (CID 173149220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).