2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanediamide

C9H19N3O3S — CID 103950547

IUPAC2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanediamide
SMILESNC(=O)CC(N)C(=O)NCCSCCCO
InChIInChI=1S/C9H19N3O3S/c10-7(6-8(11)14)9(15)12-2-5-16-4-1-3-13/h7,13H,1-6,10H2,(H2,11,14)(H,12,15)
InChIKeyDEOMEMSWHLGCCK-UHFFFAOYSA-N
MW249.34 g/mol
LogP-1.58
Rot. Bonds9

About 2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanediamide

2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanediamide (PubChem CID 103950547) has the molecular formula C9H19N3O3S and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanediamide.

Molecular Properties

Compound Name2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanediamide
PubChem CID103950547
Molecular FormulaC9H19N3O3S
Molecular Weight249.34 g/mol
Exact Mass249.11
IUPAC Name2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanediamide
SMILESNC(=O)CC(N)C(=O)NCCSCCCO
InChIInChI=1S/C9H19N3O3S/c10-7(6-8(11)14)9(15)12-2-5-16-4-1-3-13/h7,13H,1-6,10H2,(H2,11,14)(H,12,15)
InChIKeyDEOMEMSWHLGCCK-UHFFFAOYSA-N
XLogP-1.58
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 5-1.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]pentanamide
CID 103950544
2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylbutanamide
CID 106310842
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methylpropanamide
CID 103767304
(2S,3S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpentanamide
CID 103950558
(2S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-phenylbutanamide
CID 106310901
3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]hexanamide
CID 106310993
2-amino-3-[2-(3-hydroxypropylsulfanyl)ethylamino]propanamide
CID 106305612
(2R)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-phenylacetamide
CID 114171939
2-(carbamoylamino)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylpentanamide
CID 103800836
2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(4-methylphenyl)acetamide
CID 106313007
2-amino-N-(3-hydroxybutyl)butanediamide
CID 64912890
3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-3-phenylpropanamide
CID 106310884

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanediamide?
The IUPAC name of 2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanediamide (CID 103950547) is 2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanediamide.
What is the SMILES notation for 2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanediamide?
The canonical SMILES for 2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanediamide is NC(=O)CC(N)C(=O)NCCSCCCO.
What is the InChIKey of 2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanediamide?
The InChIKey is DEOMEMSWHLGCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O3S/c10-7(6-8(11)14)9(15)12-2-5-16-4-1-3-13/h7,13H,1-6,10H2,(H2,11,14)(H,12,15).
What are the key properties of 2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanediamide?
2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanediamide has a molecular weight of 249.34 g/mol, XLogP of -1.58, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanediamide is sourced from PubChem (CID 103950547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).