3-[(2-amino-3-oxobutyl)disulfanyl]-2-(methylamino)propanoic acid

C8H16N2O3S2 — CID 58914401

IUPAC3-[(2-amino-3-oxobutyl)disulfanyl]-2-(methylamino)propanoic acid
SMILESCNC(CSSCC(N)C(C)=O)C(=O)O
InChIInChI=1S/C8H16N2O3S2/c1-5(11)6(9)3-14-15-4-7(10-2)8(12)13/h6-7,10H,3-4,9H2,1-2H3,(H,12,13)
InChIKeySXSJPDRDLUHJGR-UHFFFAOYSA-N
MW252.36 g/mol
LogP-0.04
Rot. Bonds8

About 3-[(2-amino-3-oxobutyl)disulfanyl]-2-(methylamino)propanoic acid

3-[(2-amino-3-oxobutyl)disulfanyl]-2-(methylamino)propanoic acid (PubChem CID 58914401) has the molecular formula C8H16N2O3S2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 3-[(2-amino-3-oxobutyl)disulfanyl]-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-[(2-amino-3-oxobutyl)disulfanyl]-2-(methylamino)propanoic acid
PubChem CID58914401
Molecular FormulaC8H16N2O3S2
Molecular Weight252.36 g/mol
Exact Mass252.06
IUPAC Name3-[(2-amino-3-oxobutyl)disulfanyl]-2-(methylamino)propanoic acid
SMILESCNC(CSSCC(N)C(C)=O)C(=O)O
InChIInChI=1S/C8H16N2O3S2/c1-5(11)6(9)3-14-15-4-7(10-2)8(12)13/h6-7,10H,3-4,9H2,1-2H3,(H,12,13)
InChIKeySXSJPDRDLUHJGR-UHFFFAOYSA-N
XLogP-0.04
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-amino-4-[(2-amino-3-oxobutyl)disulfanyl]butan-2-one;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;3-(methylamino)-4-[[2-(methylamino)-3-oxobutyl]disulfanyl]butan-2-one
CID 159352982
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;2-(methylamino)-3-sulfanylpropanoic acid
CID 159528791
CID 170171957
CID 170171957
2-amino-3-[[2-carboxy-2-(chloroamino)ethyl]disulfanyl]propanoic acid
CID 21490626
(2S)-2-amino-3-[[(2S)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;cadmium
CID 167531179
CID 87090924
CID 87090924
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;selane
CID 174366423
(2S)-6-amino-2-(methylamino)-7-oxooctanoic acid
CID 87407162
2-amino-3-(2-amino-3-oxobutyl)sulfanylpropanoic acid
CID 21345005
(2R)-2-(methylamino)-3-methylsulfanylpropanoic acid
CID 5288874
2-amino-3-[(2S)-2-amino-3-oxobutyl]sulfanylpropanoic acid
CID 59034309
disodium;(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;hydride
CID 173044539

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3-oxobutyl)disulfanyl]-2-(methylamino)propanoic acid?
The IUPAC name of 3-[(2-amino-3-oxobutyl)disulfanyl]-2-(methylamino)propanoic acid (CID 58914401) is 3-[(2-amino-3-oxobutyl)disulfanyl]-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-[(2-amino-3-oxobutyl)disulfanyl]-2-(methylamino)propanoic acid?
The canonical SMILES for 3-[(2-amino-3-oxobutyl)disulfanyl]-2-(methylamino)propanoic acid is CNC(CSSCC(N)C(C)=O)C(=O)O.
What is the InChIKey of 3-[(2-amino-3-oxobutyl)disulfanyl]-2-(methylamino)propanoic acid?
The InChIKey is SXSJPDRDLUHJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3S2/c1-5(11)6(9)3-14-15-4-7(10-2)8(12)13/h6-7,10H,3-4,9H2,1-2H3,(H,12,13).
What are the key properties of 3-[(2-amino-3-oxobutyl)disulfanyl]-2-(methylamino)propanoic acid?
3-[(2-amino-3-oxobutyl)disulfanyl]-2-(methylamino)propanoic acid has a molecular weight of 252.36 g/mol, XLogP of -0.04, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-3-oxobutyl)disulfanyl]-2-(methylamino)propanoic acid is sourced from PubChem (CID 58914401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).