5-oxo-4-[(2-sulfanylacetyl)amino]pentanoic acid

C7H11NO4S — CID 172694165

IUPAC5-oxo-4-[(2-sulfanylacetyl)amino]pentanoic acid
SMILESO=CC(CCC(=O)O)NC(=O)CS
InChIInChI=1S/C7H11NO4S/c9-3-5(1-2-7(11)12)8-6(10)4-13/h3,5,13H,1-2,4H2,(H,8,10)(H,11,12)
InChIKeyCCAGULWQQPCOEY-UHFFFAOYSA-N
MW205.23 g/mol
LogP-0.54
Rot. Bonds6

About 5-oxo-4-[(2-sulfanylacetyl)amino]pentanoic acid

5-oxo-4-[(2-sulfanylacetyl)amino]pentanoic acid (PubChem CID 172694165) has the molecular formula C7H11NO4S and a molecular weight of 205.23 g/mol. Its IUPAC name is 5-oxo-4-[(2-sulfanylacetyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-oxo-4-[(2-sulfanylacetyl)amino]pentanoic acid
PubChem CID172694165
Molecular FormulaC7H11NO4S
Molecular Weight205.23 g/mol
Exact Mass205.04
IUPAC Name5-oxo-4-[(2-sulfanylacetyl)amino]pentanoic acid
SMILESO=CC(CCC(=O)O)NC(=O)CS
InChIInChI=1S/C7H11NO4S/c9-3-5(1-2-7(11)12)8-6(10)4-13/h3,5,13H,1-2,4H2,(H,8,10)(H,11,12)
InChIKeyCCAGULWQQPCOEY-UHFFFAOYSA-N
XLogP-0.54
TPSA83.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(3-aminopropanoylamino)-5-oxopentanoic acid
CID 122462104
(4S)-4-acetamido-5-oxopentanoic acid
CID 57465512
(4S)-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 22885522
18-[[(2S)-5-amino-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid
CID 88901172
(4S)-4-(carboxymethylamino)-5-oxopentanoic acid
CID 177256795
4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 173301727
4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoic acid
CID 142750404
(2S)-2-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(4R)-4-amino-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 91809514
(4S)-4-(methoxyamino)-5-oxopentanoic acid
CID 118398676
(4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid
CID 54125890
14-[(4-carboxy-1-oxobutan-2-yl)amino]tetradecanoic acid
CID 145026904
[(2S)-5-amino-1,5-dioxopentan-2-yl]carbamic acid
CID 162498855

Frequently Asked Questions

What is the IUPAC name of 5-oxo-4-[(2-sulfanylacetyl)amino]pentanoic acid?
The IUPAC name of 5-oxo-4-[(2-sulfanylacetyl)amino]pentanoic acid (CID 172694165) is 5-oxo-4-[(2-sulfanylacetyl)amino]pentanoic acid.
What is the SMILES notation for 5-oxo-4-[(2-sulfanylacetyl)amino]pentanoic acid?
The canonical SMILES for 5-oxo-4-[(2-sulfanylacetyl)amino]pentanoic acid is O=CC(CCC(=O)O)NC(=O)CS.
What is the InChIKey of 5-oxo-4-[(2-sulfanylacetyl)amino]pentanoic acid?
The InChIKey is CCAGULWQQPCOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4S/c9-3-5(1-2-7(11)12)8-6(10)4-13/h3,5,13H,1-2,4H2,(H,8,10)(H,11,12).
What are the key properties of 5-oxo-4-[(2-sulfanylacetyl)amino]pentanoic acid?
5-oxo-4-[(2-sulfanylacetyl)amino]pentanoic acid has a molecular weight of 205.23 g/mol, XLogP of -0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-4-[(2-sulfanylacetyl)amino]pentanoic acid is sourced from PubChem (CID 172694165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).