(2S)-2-amino-3-butylsulfonyl-N-[3-(3-methylbutylamino)propyl]propanamide

C15H33N3O3S — CID 142191738

IUPAC(2S)-2-amino-3-butylsulfonyl-N-[3-(3-methylbutylamino)propyl]propanamide
SMILESCCCCS(=O)(=O)C[C@@H](N)C(=O)NCCCNCCC(C)C
InChIInChI=1S/C15H33N3O3S/c1-4-5-11-22(20,21)12-14(16)15(19)18-9-6-8-17-10-7-13(2)3/h13-14,17H,4-12,16H2,1-3H3,(H,18,19)/t14-/m1/s1
InChIKeySVODLMVPAWDTPB-CQSZACIVSA-N
MW335.51 g/mol
LogP0.67
Rot. Bonds13

About (2S)-2-amino-3-butylsulfonyl-N-[3-(3-methylbutylamino)propyl]propanamide

(2S)-2-amino-3-butylsulfonyl-N-[3-(3-methylbutylamino)propyl]propanamide (PubChem CID 142191738) has the molecular formula C15H33N3O3S and a molecular weight of 335.51 g/mol. Its IUPAC name is (2S)-2-amino-3-butylsulfonyl-N-[3-(3-methylbutylamino)propyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-butylsulfonyl-N-[3-(3-methylbutylamino)propyl]propanamide
PubChem CID142191738
Molecular FormulaC15H33N3O3S
Molecular Weight335.51 g/mol
Exact Mass335.22
IUPAC Name(2S)-2-amino-3-butylsulfonyl-N-[3-(3-methylbutylamino)propyl]propanamide
SMILESCCCCS(=O)(=O)C[C@@H](N)C(=O)NCCCNCCC(C)C
InChIInChI=1S/C15H33N3O3S/c1-4-5-11-22(20,21)12-14(16)15(19)18-9-6-8-17-10-7-13(2)3/h13-14,17H,4-12,16H2,1-3H3,(H,18,19)/t14-/m1/s1
InChIKeySVODLMVPAWDTPB-CQSZACIVSA-N
XLogP0.67
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.51
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-butylsulfonylethyl)-4-methylpentan-1-amine
CID 106512538
(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(octadecylamino)hexanamide
CID 11621214
2-amino-N-butyl-4-methylsulfonylbutanamide
CID 24690618
N-[3-(3-methylbutylamino)propyl]acetamide
CID 82364861
2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(butylamino)hexanamide
CID 23400711
2-amino-N-(5-methylhexyl)pentanamide
CID 81433782
N-(3-methylbutyl)heptan-1-amine
CID 22348867
2-amino-N-hexylhexanamide
CID 60852762
N-[(5S)-5-amino-6-[3-[4-(butylamino)butylamino]propylamino]-6-oxohexyl]octanamide
CID 159397437
2-(3-methylbutylamino)-N-pentylacetamide
CID 109005799
(2R)-2-amino-N-butylpentanamide
CID 82668431
(2S)-2-amino-N-dodecylhexanamide;hydrochloride
CID 135364190

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-butylsulfonyl-N-[3-(3-methylbutylamino)propyl]propanamide?
The IUPAC name of (2S)-2-amino-3-butylsulfonyl-N-[3-(3-methylbutylamino)propyl]propanamide (CID 142191738) is (2S)-2-amino-3-butylsulfonyl-N-[3-(3-methylbutylamino)propyl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-butylsulfonyl-N-[3-(3-methylbutylamino)propyl]propanamide?
The canonical SMILES for (2S)-2-amino-3-butylsulfonyl-N-[3-(3-methylbutylamino)propyl]propanamide is CCCCS(=O)(=O)C[C@@H](N)C(=O)NCCCNCCC(C)C.
What is the InChIKey of (2S)-2-amino-3-butylsulfonyl-N-[3-(3-methylbutylamino)propyl]propanamide?
The InChIKey is SVODLMVPAWDTPB-CQSZACIVSA-N. The full InChI is InChI=1S/C15H33N3O3S/c1-4-5-11-22(20,21)12-14(16)15(19)18-9-6-8-17-10-7-13(2)3/h13-14,17H,4-12,16H2,1-3H3,(H,18,19)/t14-/m1/s1.
What are the key properties of (2S)-2-amino-3-butylsulfonyl-N-[3-(3-methylbutylamino)propyl]propanamide?
(2S)-2-amino-3-butylsulfonyl-N-[3-(3-methylbutylamino)propyl]propanamide has a molecular weight of 335.51 g/mol, XLogP of 0.67, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-butylsulfonyl-N-[3-(3-methylbutylamino)propyl]propanamide is sourced from PubChem (CID 142191738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).