4-amino-5-(2-amino-3-sulfanylpropanoyl)oxy-5-oxopentanoic acid

C8H14N2O5S — CID 76508278

IUPAC4-amino-5-(2-amino-3-sulfanylpropanoyl)oxy-5-oxopentanoic acid
SMILESNC(CS)C(=O)OC(=O)C(N)CCC(=O)O
InChIInChI=1S/C8H14N2O5S/c9-4(1-2-6(11)12)7(13)15-8(14)5(10)3-16/h4-5,16H,1-3,9-10H2,(H,11,12)
InChIKeyANDRTDSFNRRDHQ-UHFFFAOYSA-N
MW250.28 g/mol
LogP-1.49
Rot. Bonds6

About 4-amino-5-(2-amino-3-sulfanylpropanoyl)oxy-5-oxopentanoic acid

4-amino-5-(2-amino-3-sulfanylpropanoyl)oxy-5-oxopentanoic acid (PubChem CID 76508278) has the molecular formula C8H14N2O5S and a molecular weight of 250.28 g/mol. Its IUPAC name is 4-amino-5-(2-amino-3-sulfanylpropanoyl)oxy-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-(2-amino-3-sulfanylpropanoyl)oxy-5-oxopentanoic acid
PubChem CID76508278
Molecular FormulaC8H14N2O5S
Molecular Weight250.28 g/mol
Exact Mass250.06
IUPAC Name4-amino-5-(2-amino-3-sulfanylpropanoyl)oxy-5-oxopentanoic acid
SMILESNC(CS)C(=O)OC(=O)C(N)CCC(=O)O
InChIInChI=1S/C8H14N2O5S/c9-4(1-2-6(11)12)7(13)15-8(14)5(10)3-16/h4-5,16H,1-3,9-10H2,(H,11,12)
InChIKeyANDRTDSFNRRDHQ-UHFFFAOYSA-N
XLogP-1.49
TPSA132.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 5-1.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-4-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-4-oxobutanoic acid
CID 57296161
(4S)-4-amino-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentanoic acid
CID 154053458
4-amino-5-oxo-5-(2-oxopropanoyloxy)pentanoic acid
CID 19065649
[(2R)-2-amino-3-sulfanylpropanoyl]oxycarbonyl (2R)-2-amino-3-sulfanylpropanoate
CID 174802205
2-aminopentanedioic acid;2-amino-3-sulfanylpropanoic acid;2,5-diamino-5-oxopentanoic acid
CID 174295124
(4R)-4-amino-5-methoxy-5-oxopentanoic acid
CID 54301988
[(2R)-2-amino-3-sulfanylpropanoyl]oxycarbonyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride
CID 174802204
4-amino-5-oxo-5-sulfanylpentanoic acid
CID 73094377
bis[(2R)-2-amino-3-sulfanylpropanoyl] (2S)-2-aminobutanedioate
CID 57308411
bis(2-amino-3-sulfanylpropanoyl) 2-aminobutanedioate
CID 76504245
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
4-amino-5-(2-ethylhexanoyloxy)-5-oxopentanoic acid
CID 138683541

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2-amino-3-sulfanylpropanoyl)oxy-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-(2-amino-3-sulfanylpropanoyl)oxy-5-oxopentanoic acid (CID 76508278) is 4-amino-5-(2-amino-3-sulfanylpropanoyl)oxy-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-(2-amino-3-sulfanylpropanoyl)oxy-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-(2-amino-3-sulfanylpropanoyl)oxy-5-oxopentanoic acid is NC(CS)C(=O)OC(=O)C(N)CCC(=O)O.
What is the InChIKey of 4-amino-5-(2-amino-3-sulfanylpropanoyl)oxy-5-oxopentanoic acid?
The InChIKey is ANDRTDSFNRRDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O5S/c9-4(1-2-6(11)12)7(13)15-8(14)5(10)3-16/h4-5,16H,1-3,9-10H2,(H,11,12).
What are the key properties of 4-amino-5-(2-amino-3-sulfanylpropanoyl)oxy-5-oxopentanoic acid?
4-amino-5-(2-amino-3-sulfanylpropanoyl)oxy-5-oxopentanoic acid has a molecular weight of 250.28 g/mol, XLogP of -1.49, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2-amino-3-sulfanylpropanoyl)oxy-5-oxopentanoic acid is sourced from PubChem (CID 76508278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).