2-amino-5-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoic acid

C8H15N3O4S — CID 131750738

IUPAC2-amino-5-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)NC(=O)C(N)CS)C(=O)O
InChIInChI=1S/C8H15N3O4S/c9-4(8(14)15)1-2-6(12)11-7(13)5(10)3-16/h4-5,16H,1-3,9-10H2,(H,14,15)(H,11,12,13)
InChIKeyXPAFFAFOIOJDEH-UHFFFAOYSA-N
MW249.29 g/mol
LogP-1.92
Rot. Bonds6

About 2-amino-5-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoic acid

2-amino-5-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoic acid (PubChem CID 131750738) has the molecular formula C8H15N3O4S and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-amino-5-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoic acid
PubChem CID131750738
Molecular FormulaC8H15N3O4S
Molecular Weight249.29 g/mol
Exact Mass249.08
IUPAC Name2-amino-5-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)NC(=O)C(N)CS)C(=O)O
InChIInChI=1S/C8H15N3O4S/c9-4(8(14)15)1-2-6(12)11-7(13)5(10)3-16/h4-5,16H,1-3,9-10H2,(H,14,15)(H,11,12,13)
InChIKeyXPAFFAFOIOJDEH-UHFFFAOYSA-N
XLogP-1.92
TPSA135.51 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-1.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
CID 174544229
(2S)-2-amino-5-formamido-5-oxopentanoic acid
CID 54145415
(2R)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 87266348
(2S)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 138731668
2-amino-3-sulfanylpropanoic acid
CID 21459566
(2S)-2-amino-6-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]hexanoic acid
CID 51356146
2-aminoacetic acid;(2S)-2-amino-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid
CID 22872019
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;formamide
CID 160843323
(2S)-2-amino-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 6993184
CID 157487593
CID 157487593
bismuth tris((2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid)
CID 10235501
CID 158170006
CID 158170006

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoic acid (CID 131750738) is 2-amino-5-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoic acid is NC(CCC(=O)NC(=O)C(N)CS)C(=O)O.
What is the InChIKey of 2-amino-5-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoic acid?
The InChIKey is XPAFFAFOIOJDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O4S/c9-4(8(14)15)1-2-6(12)11-7(13)5(10)3-16/h4-5,16H,1-3,9-10H2,(H,14,15)(H,11,12,13).
What are the key properties of 2-amino-5-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoic acid?
2-amino-5-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoic acid has a molecular weight of 249.29 g/mol, XLogP of -1.92, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 131750738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).