2-amino-N-[3-(methanesulfonamido)propyl]-4-phenylbutanamide

C14H23N3O3S — CID 106336413

IUPAC2-amino-N-[3-(methanesulfonamido)propyl]-4-phenylbutanamide
SMILESCS(=O)(=O)NCCCNC(=O)C(N)CCc1ccccc1
InChIInChI=1S/C14H23N3O3S/c1-21(19,20)17-11-5-10-16-14(18)13(15)9-8-12-6-3-2-4-7-12/h2-4,6-7,13,17H,5,8-11,15H2,1H3,(H,16,18)
InChIKeyHQRUOOXCFUMZKH-UHFFFAOYSA-N
MW313.42 g/mol
LogP0.00
Rot. Bonds9

About 2-amino-N-[3-(methanesulfonamido)propyl]-4-phenylbutanamide

2-amino-N-[3-(methanesulfonamido)propyl]-4-phenylbutanamide (PubChem CID 106336413) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-amino-N-[3-(methanesulfonamido)propyl]-4-phenylbutanamide.

Molecular Properties

Compound Name2-amino-N-[3-(methanesulfonamido)propyl]-4-phenylbutanamide
PubChem CID106336413
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name2-amino-N-[3-(methanesulfonamido)propyl]-4-phenylbutanamide
SMILESCS(=O)(=O)NCCCNC(=O)C(N)CCc1ccccc1
InChIInChI=1S/C14H23N3O3S/c1-21(19,20)17-11-5-10-16-14(18)13(15)9-8-12-6-3-2-4-7-12/h2-4,6-7,13,17H,5,8-11,15H2,1H3,(H,16,18)
InChIKeyHQRUOOXCFUMZKH-UHFFFAOYSA-N
XLogP0.00
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 50.00
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

(2R)-2-amino-N-[3-(methanesulfonamido)propyl]pentanamide
CID 103795309
2-amino-N-[2-(carbamoylamino)ethyl]-4-phenylbutanamide
CID 114929288
(2S)-2-amino-N-(5-hydroxy-4-methylpentyl)-4-phenylbutanamide
CID 106161296
(2S)-2-amino-N-[4-(dimethylamino)butyl]-4-phenylbutanamide
CID 104984289
(2S)-2-amino-4-phenyl-N-(5,5,5-trifluoropentyl)butanamide
CID 104984699
(2S)-2-amino-N-[3-(ethylsulfonylamino)propyl]-3-phenylpropanamide;hydrochloride
CID 119311621
2-amino-N-(5-phenylpentyl)pentanamide;hydrochloride
CID 119317079
2-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-phenylbutanamide
CID 114928129
(2S)-2-amino-N-(3-phenylpropyl)butanamide
CID 79024488
2-amino-4-phenyl-N-prop-2-ynylbutanamide
CID 114925050
2-[[(2S)-2-amino-4-phenylbutanoyl]amino]ethyl carbamate
CID 104984749
(2S)-2-amino-N-[3-(methylamino)-3-oxopropyl]-4-phenylbutanamide
CID 104984281

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-(methanesulfonamido)propyl]-4-phenylbutanamide?
The IUPAC name of 2-amino-N-[3-(methanesulfonamido)propyl]-4-phenylbutanamide (CID 106336413) is 2-amino-N-[3-(methanesulfonamido)propyl]-4-phenylbutanamide.
What is the SMILES notation for 2-amino-N-[3-(methanesulfonamido)propyl]-4-phenylbutanamide?
The canonical SMILES for 2-amino-N-[3-(methanesulfonamido)propyl]-4-phenylbutanamide is CS(=O)(=O)NCCCNC(=O)C(N)CCc1ccccc1.
What is the InChIKey of 2-amino-N-[3-(methanesulfonamido)propyl]-4-phenylbutanamide?
The InChIKey is HQRUOOXCFUMZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-21(19,20)17-11-5-10-16-14(18)13(15)9-8-12-6-3-2-4-7-12/h2-4,6-7,13,17H,5,8-11,15H2,1H3,(H,16,18).
What are the key properties of 2-amino-N-[3-(methanesulfonamido)propyl]-4-phenylbutanamide?
2-amino-N-[3-(methanesulfonamido)propyl]-4-phenylbutanamide has a molecular weight of 313.42 g/mol, XLogP of 0.00, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-(methanesulfonamido)propyl]-4-phenylbutanamide is sourced from PubChem (CID 106336413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).