2-[(ethyldisulfanyl)amino]-3-sulfanylpropanoic acid

C5H11NO2S3 — CID 87989318

IUPAC2-[(ethyldisulfanyl)amino]-3-sulfanylpropanoic acid
SMILESCCSSNC(CS)C(=O)O
InChIInChI=1S/C5H11NO2S3/c1-2-10-11-6-4(3-9)5(7)8/h4,6,9H,2-3H2,1H3,(H,7,8)
InChIKeyCVXSISNUGNZBKD-UHFFFAOYSA-N
MW213.35 g/mol
LogP1.28
Rot. Bonds6

About 2-[(ethyldisulfanyl)amino]-3-sulfanylpropanoic acid

2-[(ethyldisulfanyl)amino]-3-sulfanylpropanoic acid (PubChem CID 87989318) has the molecular formula C5H11NO2S3 and a molecular weight of 213.35 g/mol. Its IUPAC name is 2-[(ethyldisulfanyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[(ethyldisulfanyl)amino]-3-sulfanylpropanoic acid
PubChem CID87989318
Molecular FormulaC5H11NO2S3
Molecular Weight213.35 g/mol
Exact Mass213.00
IUPAC Name2-[(ethyldisulfanyl)amino]-3-sulfanylpropanoic acid
SMILESCCSSNC(CS)C(=O)O
InChIInChI=1S/C5H11NO2S3/c1-2-10-11-6-4(3-9)5(7)8/h4,6,9H,2-3H2,1H3,(H,7,8)
InChIKeyCVXSISNUGNZBKD-UHFFFAOYSA-N
XLogP1.28
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[[(1R)-1-carboxy-2-sulfanylethyl]amino]sulfanyloxysulfanylamino]-3-sulfanylpropanoic acid
CID 91020813
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
(2R)-2-(ethylcarbamoylamino)-3-sulfanylpropanoic acid
CID 23618356
(2R)-2-(silylamino)-3-sulfanylpropanoic acid
CID 175735722
(2R)-2-(iodoamino)-3-sulfanylpropanoic acid
CID 142742192
2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid
CID 2459
2-acetamido-3-sulfanylpropanoic acid;azane
CID 14369897
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
(2R)-2-[[[(1R)-1-carboxy-2-sulfanylethyl]amino]oxyamino]-3-sulfanylpropanoic acid
CID 166514845
lithium;(2R)-2-acetamido-3-sulfanylpropanoic acid;hydride
CID 175290404
(2R)-2-[[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanylamino]-3-sulfanylpropanoic acid
CID 175796240
(2S)-2-(nonylamino)-3-sulfanylpropanoic acid
CID 135373067

Frequently Asked Questions

What is the IUPAC name of 2-[(ethyldisulfanyl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[(ethyldisulfanyl)amino]-3-sulfanylpropanoic acid (CID 87989318) is 2-[(ethyldisulfanyl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[(ethyldisulfanyl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[(ethyldisulfanyl)amino]-3-sulfanylpropanoic acid is CCSSNC(CS)C(=O)O.
What is the InChIKey of 2-[(ethyldisulfanyl)amino]-3-sulfanylpropanoic acid?
The InChIKey is CVXSISNUGNZBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2S3/c1-2-10-11-6-4(3-9)5(7)8/h4,6,9H,2-3H2,1H3,(H,7,8).
What are the key properties of 2-[(ethyldisulfanyl)amino]-3-sulfanylpropanoic acid?
2-[(ethyldisulfanyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 213.35 g/mol, XLogP of 1.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(ethyldisulfanyl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 87989318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).