2-[[1-oxo-3-sulfanyl-1-(4-sulfanylbutylamino)propan-2-yl]amino]acetic acid

C9H18N2O3S2 — CID 23104760

IUPAC2-[[1-oxo-3-sulfanyl-1-(4-sulfanylbutylamino)propan-2-yl]amino]acetic acid
SMILESO=C(O)CNC(CS)C(=O)NCCCCS
InChIInChI=1S/C9H18N2O3S2/c12-8(13)5-11-7(6-16)9(14)10-3-1-2-4-15/h7,11,15-16H,1-6H2,(H,10,14)(H,12,13)
InChIKeyYKKLTUHYFMZYAU-UHFFFAOYSA-N
MW266.39 g/mol
LogP-0.21
Rot. Bonds9

About 2-[[1-oxo-3-sulfanyl-1-(4-sulfanylbutylamino)propan-2-yl]amino]acetic acid

2-[[1-oxo-3-sulfanyl-1-(4-sulfanylbutylamino)propan-2-yl]amino]acetic acid (PubChem CID 23104760) has the molecular formula C9H18N2O3S2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 2-[[1-oxo-3-sulfanyl-1-(4-sulfanylbutylamino)propan-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-oxo-3-sulfanyl-1-(4-sulfanylbutylamino)propan-2-yl]amino]acetic acid
PubChem CID23104760
Molecular FormulaC9H18N2O3S2
Molecular Weight266.39 g/mol
Exact Mass266.08
IUPAC Name2-[[1-oxo-3-sulfanyl-1-(4-sulfanylbutylamino)propan-2-yl]amino]acetic acid
SMILESO=C(O)CNC(CS)C(=O)NCCCCS
InChIInChI=1S/C9H18N2O3S2/c12-8(13)5-11-7(6-16)9(14)10-3-1-2-4-15/h7,11,15-16H,1-6H2,(H,10,14)(H,12,13)
InChIKeyYKKLTUHYFMZYAU-UHFFFAOYSA-N
XLogP-0.21
TPSA78.43 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 5-0.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[1-oxo-3-sulfanyl-1-(4-sulfanylbutylamino)propan-2-yl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-methyl-6-[(2-methyl-3-sulfanylpropanoyl)amino]hexanamide
CID 90324114
2-[[2-(methoxycarbonylamino)-3-sulfanylpropanoyl]amino]acetic acid
CID 144508939
2-[[2-(pentanoylamino)-3-sulfanylpropanoyl]amino]acetic acid
CID 163263945
2-[[(2S)-2-(benzylamino)-3-sulfanylpropanoyl]amino]acetic acid
CID 87482713
(2R)-N-ethyl-2-(ethylamino)-3-sulfanylpropanamide;hydrochloride
CID 88724401
2-[[2-(2-oxohydrazinyl)-3-sulfanylpropanoyl]amino]acetic acid
CID 87279999
(2S)-2-(nonylamino)-3-sulfanylpropanoic acid
CID 135373067
2-[[(2R)-2-(2-oxohydrazinyl)-3-sulfanylpropanoyl]amino]acetic acid
CID 87280001
N,N'-bis[1-[3-(dimethylamino)propylamino]-1-oxo-3-sulfanylpropan-2-yl]propanediamide
CID 87759704
18-[(2-amino-4-sulfanylbutanoyl)amino]octadecanoic acid
CID 89495873
2-[[1-oxo-1-(4-oxopentylamino)-3-phenylpropan-2-yl]amino]acetic acid
CID 22901011
N-[(2R)-1-(octylamino)-1-oxo-3-sulfanylpropan-2-yl]hexadecanamide
CID 155935614

Frequently Asked Questions

What is the IUPAC name of 2-[[1-oxo-3-sulfanyl-1-(4-sulfanylbutylamino)propan-2-yl]amino]acetic acid?
The IUPAC name of 2-[[1-oxo-3-sulfanyl-1-(4-sulfanylbutylamino)propan-2-yl]amino]acetic acid (CID 23104760) is 2-[[1-oxo-3-sulfanyl-1-(4-sulfanylbutylamino)propan-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[1-oxo-3-sulfanyl-1-(4-sulfanylbutylamino)propan-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[1-oxo-3-sulfanyl-1-(4-sulfanylbutylamino)propan-2-yl]amino]acetic acid is O=C(O)CNC(CS)C(=O)NCCCCS.
What is the InChIKey of 2-[[1-oxo-3-sulfanyl-1-(4-sulfanylbutylamino)propan-2-yl]amino]acetic acid?
The InChIKey is YKKLTUHYFMZYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S2/c12-8(13)5-11-7(6-16)9(14)10-3-1-2-4-15/h7,11,15-16H,1-6H2,(H,10,14)(H,12,13).
What are the key properties of 2-[[1-oxo-3-sulfanyl-1-(4-sulfanylbutylamino)propan-2-yl]amino]acetic acid?
2-[[1-oxo-3-sulfanyl-1-(4-sulfanylbutylamino)propan-2-yl]amino]acetic acid has a molecular weight of 266.39 g/mol, XLogP of -0.21, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-oxo-3-sulfanyl-1-(4-sulfanylbutylamino)propan-2-yl]amino]acetic acid is sourced from PubChem (CID 23104760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).