2-[(1-amino-2-oxopropyl)disulfanyl]-2-(methylamino)acetic acid

C6H12N2O3S2 — CID 170265422

IUPAC2-[(1-amino-2-oxopropyl)disulfanyl]-2-(methylamino)acetic acid
SMILESCNC(SSC(N)C(C)=O)C(=O)O
InChIInChI=1S/C6H12N2O3S2/c1-3(9)4(7)12-13-5(8-2)6(10)11/h4-5,8H,7H2,1-2H3,(H,10,11)
InChIKeyXYTUVGISRFRKCT-UHFFFAOYSA-N
MW224.31 g/mol
LogP-0.13
Rot. Bonds6

About 2-[(1-amino-2-oxopropyl)disulfanyl]-2-(methylamino)acetic acid

2-[(1-amino-2-oxopropyl)disulfanyl]-2-(methylamino)acetic acid (PubChem CID 170265422) has the molecular formula C6H12N2O3S2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 2-[(1-amino-2-oxopropyl)disulfanyl]-2-(methylamino)acetic acid.

Molecular Properties

Compound Name2-[(1-amino-2-oxopropyl)disulfanyl]-2-(methylamino)acetic acid
PubChem CID170265422
Molecular FormulaC6H12N2O3S2
Molecular Weight224.31 g/mol
Exact Mass224.03
IUPAC Name2-[(1-amino-2-oxopropyl)disulfanyl]-2-(methylamino)acetic acid
SMILESCNC(SSC(N)C(C)=O)C(=O)O
InChIInChI=1S/C6H12N2O3S2/c1-3(9)4(7)12-13-5(8-2)6(10)11/h4-5,8H,7H2,1-2H3,(H,10,11)
InChIKeyXYTUVGISRFRKCT-UHFFFAOYSA-N
XLogP-0.13
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(1-amino-2-oxopropyl)sulfanylpropanoic acid
CID 87664921
(2S)-2-(carbamoylamino)-2-methylsulfanylacetic acid
CID 93495433
3-[(2-amino-3-oxobutyl)disulfanyl]-2-(methylamino)propanoic acid
CID 58914401
CID 86589108
CID 86589108
acetic acid;2,2-diaminoacetic acid
CID 129094898
1-(methylamino)-1-phenylsulfanylpropan-2-one
CID 142012924
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
(2S)-6-amino-2-(methylamino)-7-oxooctanoic acid
CID 87407162
2-amino-3-(2-amino-3-oxobutyl)sulfanylpropanoic acid
CID 21345005
2-amino-3-[(2S)-2-amino-3-oxobutyl]sulfanylpropanoic acid
CID 59034309
acetic acid;(2S)-2-aminopropanoic acid
CID 87112640
acetic acid;(2S)-2-aminopropanoic acid
CID 87950802

Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-2-oxopropyl)disulfanyl]-2-(methylamino)acetic acid?
The IUPAC name of 2-[(1-amino-2-oxopropyl)disulfanyl]-2-(methylamino)acetic acid (CID 170265422) is 2-[(1-amino-2-oxopropyl)disulfanyl]-2-(methylamino)acetic acid.
What is the SMILES notation for 2-[(1-amino-2-oxopropyl)disulfanyl]-2-(methylamino)acetic acid?
The canonical SMILES for 2-[(1-amino-2-oxopropyl)disulfanyl]-2-(methylamino)acetic acid is CNC(SSC(N)C(C)=O)C(=O)O.
What is the InChIKey of 2-[(1-amino-2-oxopropyl)disulfanyl]-2-(methylamino)acetic acid?
The InChIKey is XYTUVGISRFRKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O3S2/c1-3(9)4(7)12-13-5(8-2)6(10)11/h4-5,8H,7H2,1-2H3,(H,10,11).
What are the key properties of 2-[(1-amino-2-oxopropyl)disulfanyl]-2-(methylamino)acetic acid?
2-[(1-amino-2-oxopropyl)disulfanyl]-2-(methylamino)acetic acid has a molecular weight of 224.31 g/mol, XLogP of -0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-2-oxopropyl)disulfanyl]-2-(methylamino)acetic acid is sourced from PubChem (CID 170265422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).