3-(methyldisulfanyl)-2-(propoxycarbonylamino)propanoic acid

C8H15NO4S2 — CID 89040713

IUPAC3-(methyldisulfanyl)-2-(propoxycarbonylamino)propanoic acid
SMILESCCCOC(=O)NC(CSSC)C(=O)O
InChIInChI=1S/C8H15NO4S2/c1-3-4-13-8(12)9-6(7(10)11)5-15-14-2/h6H,3-5H2,1-2H3,(H,9,12)(H,10,11)
InChIKeyGTCUCSLEXBULJN-UHFFFAOYSA-N
MW253.34 g/mol
LogP1.59
Rot. Bonds7

About 3-(methyldisulfanyl)-2-(propoxycarbonylamino)propanoic acid

3-(methyldisulfanyl)-2-(propoxycarbonylamino)propanoic acid (PubChem CID 89040713) has the molecular formula C8H15NO4S2 and a molecular weight of 253.34 g/mol. Its IUPAC name is 3-(methyldisulfanyl)-2-(propoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(methyldisulfanyl)-2-(propoxycarbonylamino)propanoic acid
PubChem CID89040713
Molecular FormulaC8H15NO4S2
Molecular Weight253.34 g/mol
Exact Mass253.04
IUPAC Name3-(methyldisulfanyl)-2-(propoxycarbonylamino)propanoic acid
SMILESCCCOC(=O)NC(CSSC)C(=O)O
InChIInChI=1S/C8H15NO4S2/c1-3-4-13-8(12)9-6(7(10)11)5-15-14-2/h6H,3-5H2,1-2H3,(H,9,12)(H,10,11)
InChIKeyGTCUCSLEXBULJN-UHFFFAOYSA-N
XLogP1.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(butoxycarbonylamino)-3-methylsulfanylpropanoic acid
CID 89488199
2-(propoxycarbonylamino)butanedioic acid
CID 142164460
(2R)-3-hydroxy-2-(propoxycarbonylamino)propanoic acid
CID 88909691
3-amino-2-(propoxycarbonylamino)propanoic acid
CID 54022488
(2R)-2-[5-[[(2R)-1,1-dihydroxy-3-(methyldisulfanyl)propan-2-yl]carbamoyloxy]pentoxycarbonylamino]-3-methylsulfanylpropanoic acid
CID 89160846
(2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid
CID 54317613
propyl 2-(2-methoxyethoxycarbonylamino)-4-methylsulfanylbutanoate
CID 91694246
2-(butoxycarbonylamino)-3-(diethoxyphosphorylmethylsulfanyl)propanoic acid
CID 87883199
2-(butoxycarbonylamino)octanoic acid
CID 87548518
butyl (2S)-4-methylsulfanyl-2-(propoxycarbonylamino)butanoate
CID 20836736
propyl N-(dihydroxymethyl)carbamate
CID 174469306
propyl (2R)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate
CID 102379384

Frequently Asked Questions

What is the IUPAC name of 3-(methyldisulfanyl)-2-(propoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(methyldisulfanyl)-2-(propoxycarbonylamino)propanoic acid (CID 89040713) is 3-(methyldisulfanyl)-2-(propoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(methyldisulfanyl)-2-(propoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(methyldisulfanyl)-2-(propoxycarbonylamino)propanoic acid is CCCOC(=O)NC(CSSC)C(=O)O.
What is the InChIKey of 3-(methyldisulfanyl)-2-(propoxycarbonylamino)propanoic acid?
The InChIKey is GTCUCSLEXBULJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S2/c1-3-4-13-8(12)9-6(7(10)11)5-15-14-2/h6H,3-5H2,1-2H3,(H,9,12)(H,10,11).
What are the key properties of 3-(methyldisulfanyl)-2-(propoxycarbonylamino)propanoic acid?
3-(methyldisulfanyl)-2-(propoxycarbonylamino)propanoic acid has a molecular weight of 253.34 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methyldisulfanyl)-2-(propoxycarbonylamino)propanoic acid is sourced from PubChem (CID 89040713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).