2-[[2-amino-3-(3-methylsulfinylpropylcarbamothioylsulfanyl)propanoyl]amino]acetic acid

C10H19N3O4S3 — CID 86253910

IUPAC2-[[2-amino-3-(3-methylsulfinylpropylcarbamothioylsulfanyl)propanoyl]amino]acetic acid
SMILESCS(=O)CCCNC(=S)SCC(N)C(=O)NCC(=O)O
InChIInChI=1S/C10H19N3O4S3/c1-20(17)4-2-3-12-10(18)19-6-7(11)9(16)13-5-8(14)15/h7H,2-6,11H2,1H3,(H,12,18)(H,13,16)(H,14,15)
InChIKeyDPNSNZWERSTHLI-UHFFFAOYSA-N
MW341.48 g/mol
LogP-1.11
Rot. Bonds9

About 2-[[2-amino-3-(3-methylsulfinylpropylcarbamothioylsulfanyl)propanoyl]amino]acetic acid

2-[[2-amino-3-(3-methylsulfinylpropylcarbamothioylsulfanyl)propanoyl]amino]acetic acid (PubChem CID 86253910) has the molecular formula C10H19N3O4S3 and a molecular weight of 341.48 g/mol. Its IUPAC name is 2-[[2-amino-3-(3-methylsulfinylpropylcarbamothioylsulfanyl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-amino-3-(3-methylsulfinylpropylcarbamothioylsulfanyl)propanoyl]amino]acetic acid
PubChem CID86253910
Molecular FormulaC10H19N3O4S3
Molecular Weight341.48 g/mol
Exact Mass341.05
IUPAC Name2-[[2-amino-3-(3-methylsulfinylpropylcarbamothioylsulfanyl)propanoyl]amino]acetic acid
SMILESCS(=O)CCCNC(=S)SCC(N)C(=O)NCC(=O)O
InChIInChI=1S/C10H19N3O4S3/c1-20(17)4-2-3-12-10(18)19-6-7(11)9(16)13-5-8(14)15/h7H,2-6,11H2,1H3,(H,12,18)(H,13,16)(H,14,15)
InChIKeyDPNSNZWERSTHLI-UHFFFAOYSA-N
XLogP-1.11
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 5-1.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-amino-3-(3-methylsulfinylpropylcarbamothioylsulfanyl)propanoyl]amino]acetic acid with MolForge

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Related Compounds

(2R)-2-amino-3-(4-methylsulfinylbutylcarbamothioylsulfanyl)propanoic acid
CID 10402443
(2R)-2-amino-N-(3-methylsulfinylpropyl)-3-phenylpropanamide
CID 103796473
2-amino-N-(3-methylsulfinylpropyl)-4-methylsulfonylbutanamide
CID 115751066
benzyl N-(4-methylsulfinylbutyl)carbamodithioate
CID 11500431
2-[[(2R)-2-amino-3-[[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetic acid;dihydrochloride
CID 127239953
2-[[(2R)-2-amino-3-(2-methyl-4-oxopentan-2-yl)sulfanylpropanoyl]amino]acetic acid
CID 134820474
2-amino-3-methyl-N-(3-methylsulfinylpropyl)pentanamide
CID 115739288
2-[[(2S)-2-amino-4-methylpent-4-enoyl]amino]acetic acid
CID 142050600
2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]acetic acid
CID 3246319
2-amino-5-[[3-(but-3-enylcarbamothioylsulfanyl)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 172639986
4-methylsulfinylbutylthiourea
CID 72679285
1-(3-methylsulfinylpropyl)-3-propan-2-ylthiourea
CID 116510209

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-3-(3-methylsulfinylpropylcarbamothioylsulfanyl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-amino-3-(3-methylsulfinylpropylcarbamothioylsulfanyl)propanoyl]amino]acetic acid (CID 86253910) is 2-[[2-amino-3-(3-methylsulfinylpropylcarbamothioylsulfanyl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-amino-3-(3-methylsulfinylpropylcarbamothioylsulfanyl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-amino-3-(3-methylsulfinylpropylcarbamothioylsulfanyl)propanoyl]amino]acetic acid is CS(=O)CCCNC(=S)SCC(N)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-amino-3-(3-methylsulfinylpropylcarbamothioylsulfanyl)propanoyl]amino]acetic acid?
The InChIKey is DPNSNZWERSTHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O4S3/c1-20(17)4-2-3-12-10(18)19-6-7(11)9(16)13-5-8(14)15/h7H,2-6,11H2,1H3,(H,12,18)(H,13,16)(H,14,15).
What are the key properties of 2-[[2-amino-3-(3-methylsulfinylpropylcarbamothioylsulfanyl)propanoyl]amino]acetic acid?
2-[[2-amino-3-(3-methylsulfinylpropylcarbamothioylsulfanyl)propanoyl]amino]acetic acid has a molecular weight of 341.48 g/mol, XLogP of -1.11, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-3-(3-methylsulfinylpropylcarbamothioylsulfanyl)propanoyl]amino]acetic acid is sourced from PubChem (CID 86253910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).