5-amino-5-oxo-2-[(2-sulfoacetyl)amino]pentanoic acid

C7H12N2O7S — CID 175084988

IUPAC5-amino-5-oxo-2-[(2-sulfoacetyl)amino]pentanoic acid
SMILESNC(=O)CCC(NC(=O)CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C7H12N2O7S/c8-5(10)2-1-4(7(12)13)9-6(11)3-17(14,15)16/h4H,1-3H2,(H2,8,10)(H,9,11)(H,12,13)(H,14,15,16)
InChIKeyRLKNHDFCVUERTL-UHFFFAOYSA-N
MW268.25 g/mol
LogP-2.29
Rot. Bonds7

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

5-amino-5-oxo-2-[(2-sulfoacetyl)amino]pentanoic acid (PubChem CID 175084988) has the molecular formula C7H12N2O7S and a molecular weight of 268.25 g/mol. Its IUPAC name is 5-amino-5-oxo-2-[(2-sulfoacetyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-amino-5-oxo-2-[(2-sulfoacetyl)amino]pentanoic acid
PubChem CID175084988
Molecular FormulaC7H12N2O7S
Molecular Weight268.25 g/mol
Exact Mass268.04
IUPAC Name5-amino-5-oxo-2-[(2-sulfoacetyl)amino]pentanoic acid
SMILESNC(=O)CCC(NC(=O)CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C7H12N2O7S/c8-5(10)2-1-4(7(12)13)9-6(11)3-17(14,15)16/h4H,1-3H2,(H2,8,10)(H,9,11)(H,12,13)(H,14,15,16)
InChIKeyRLKNHDFCVUERTL-UHFFFAOYSA-N
XLogP-2.29
TPSA163.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 5-2.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-amino-2-(3-methylsulfonylpropanoylamino)-5-oxopentanoic acid
CID 61144470
5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid
CID 22096663
(2R)-5-amino-2-(carboxyamino)-5-oxopentanoic acid
CID 150215384
2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123933276
(2R)-5-amino-2-(4-aminopentanoylamino)-5-oxopentanoic acid
CID 114006011
2-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123280236
5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18487657
20-[(4-amino-1-carboxy-4-oxobutyl)amino]-20-oxoicosanoic acid
CID 88943806
5-amino-2-(but-3-enoylamino)-5-oxopentanoic acid
CID 62685356
(2S)-5-amino-2-[(3-hydroxy-3-methylbutanoyl)amino]-5-oxopentanoic acid
CID 90239937
(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 52922071
(2R)-5-amino-2-(heptanoylamino)-5-oxopentanoic acid
CID 107830072

Frequently Asked Questions

What is the IUPAC name of 5-amino-5-oxo-2-[(2-sulfoacetyl)amino]pentanoic acid?
The IUPAC name of 5-amino-5-oxo-2-[(2-sulfoacetyl)amino]pentanoic acid (CID 175084988) is 5-amino-5-oxo-2-[(2-sulfoacetyl)amino]pentanoic acid.
What is the SMILES notation for 5-amino-5-oxo-2-[(2-sulfoacetyl)amino]pentanoic acid?
The canonical SMILES for 5-amino-5-oxo-2-[(2-sulfoacetyl)amino]pentanoic acid is NC(=O)CCC(NC(=O)CS(=O)(=O)O)C(=O)O.
What is the InChIKey of 5-amino-5-oxo-2-[(2-sulfoacetyl)amino]pentanoic acid?
The InChIKey is RLKNHDFCVUERTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O7S/c8-5(10)2-1-4(7(12)13)9-6(11)3-17(14,15)16/h4H,1-3H2,(H2,8,10)(H,9,11)(H,12,13)(H,14,15,16).
What are the key properties of 5-amino-5-oxo-2-[(2-sulfoacetyl)amino]pentanoic acid?
5-amino-5-oxo-2-[(2-sulfoacetyl)amino]pentanoic acid has a molecular weight of 268.25 g/mol, XLogP of -2.29, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-oxo-2-[(2-sulfoacetyl)amino]pentanoic acid is sourced from PubChem (CID 175084988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).