4-amino-5-(methylsulfanylamino)-5-oxopentanoic acid

C6H12N2O3S — CID 123930229

IUPAC4-amino-5-(methylsulfanylamino)-5-oxopentanoic acid
SMILESCSNC(=O)C(N)CCC(=O)O
InChIInChI=1S/C6H12N2O3S/c1-12-8-6(11)4(7)2-3-5(9)10/h4H,2-3,7H2,1H3,(H,8,11)(H,9,10)
InChIKeyFAQGYYKLRPBEPN-UHFFFAOYSA-N
MW192.24 g/mol
LogP-0.43
Rot. Bonds5

About 4-amino-5-(methylsulfanylamino)-5-oxopentanoic acid

4-amino-5-(methylsulfanylamino)-5-oxopentanoic acid (PubChem CID 123930229) has the molecular formula C6H12N2O3S and a molecular weight of 192.24 g/mol. Its IUPAC name is 4-amino-5-(methylsulfanylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-(methylsulfanylamino)-5-oxopentanoic acid
PubChem CID123930229
Molecular FormulaC6H12N2O3S
Molecular Weight192.24 g/mol
Exact Mass192.06
IUPAC Name4-amino-5-(methylsulfanylamino)-5-oxopentanoic acid
SMILESCSNC(=O)C(N)CCC(=O)O
InChIInChI=1S/C6H12N2O3S/c1-12-8-6(11)4(7)2-3-5(9)10/h4H,2-3,7H2,1H3,(H,8,11)(H,9,10)
InChIKeyFAQGYYKLRPBEPN-UHFFFAOYSA-N
XLogP-0.43
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-hydrazinyl-5-oxopentanoic acid
CID 19915596
4-amino-5-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22697468
(4S)-4-amino-5-(carbamoylamino)-5-oxopentanoic acid
CID 54163471
(4S)-4-amino-5-oxo-5-(2-propan-2-ylhydrazinyl)pentanoic acid
CID 23621315
4-amino-5-oxo-5-(2-oxopropylamino)pentanoic acid
CID 123673519
(4S)-4-amino-5-[[(2R)-1-(2-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 54299755
(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 512490
(4R)-4-amino-5-methoxy-5-oxopentanoic acid
CID 54301988
4-amino-5-[[3-carboxy-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263900
(2S)-2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoic acid
CID 79001418
4-amino-5-[(1-amino-1-oxopentan-2-yl)amino]-5-oxopentanoic acid
CID 167519008
5-(4-acetamidoanilino)-4-amino-5-oxopentanoic acid
CID 64895797

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(methylsulfanylamino)-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-(methylsulfanylamino)-5-oxopentanoic acid (CID 123930229) is 4-amino-5-(methylsulfanylamino)-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-(methylsulfanylamino)-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-(methylsulfanylamino)-5-oxopentanoic acid is CSNC(=O)C(N)CCC(=O)O.
What is the InChIKey of 4-amino-5-(methylsulfanylamino)-5-oxopentanoic acid?
The InChIKey is FAQGYYKLRPBEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O3S/c1-12-8-6(11)4(7)2-3-5(9)10/h4H,2-3,7H2,1H3,(H,8,11)(H,9,10).
What are the key properties of 4-amino-5-(methylsulfanylamino)-5-oxopentanoic acid?
4-amino-5-(methylsulfanylamino)-5-oxopentanoic acid has a molecular weight of 192.24 g/mol, XLogP of -0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(methylsulfanylamino)-5-oxopentanoic acid is sourced from PubChem (CID 123930229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).