2-amino-3-[3-(2-amino-2-carboxyethyl)sulfanyl-2-methoxyiminopropyl]sulfanylpropanoic acid

C10H19N3O5S2 — CID 129098455

IUPAC2-amino-3-[3-(2-amino-2-carboxyethyl)sulfanyl-2-methoxyiminopropyl]sulfanylpropanoic acid
SMILESCON=C(CSCC(N)C(=O)O)CSCC(N)C(=O)O
InChIInChI=1S/C10H19N3O5S2/c1-18-13-6(2-19-4-7(11)9(14)15)3-20-5-8(12)10(16)17/h7-8H,2-5,11-12H2,1H3,(H,14,15)(H,16,17)
InChIKeyXDXRNSXRYZJLRA-UHFFFAOYSA-N
MW325.41 g/mol
LogP-0.72
Rot. Bonds11

About 2-amino-3-[3-(2-amino-2-carboxyethyl)sulfanyl-2-methoxyiminopropyl]sulfanylpropanoic acid

2-amino-3-[3-(2-amino-2-carboxyethyl)sulfanyl-2-methoxyiminopropyl]sulfanylpropanoic acid (PubChem CID 129098455) has the molecular formula C10H19N3O5S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-amino-3-[3-(2-amino-2-carboxyethyl)sulfanyl-2-methoxyiminopropyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[3-(2-amino-2-carboxyethyl)sulfanyl-2-methoxyiminopropyl]sulfanylpropanoic acid
PubChem CID129098455
Molecular FormulaC10H19N3O5S2
Molecular Weight325.41 g/mol
Exact Mass325.08
IUPAC Name2-amino-3-[3-(2-amino-2-carboxyethyl)sulfanyl-2-methoxyiminopropyl]sulfanylpropanoic acid
SMILESCON=C(CSCC(N)C(=O)O)CSCC(N)C(=O)O
InChIInChI=1S/C10H19N3O5S2/c1-18-13-6(2-19-4-7(11)9(14)15)3-20-5-8(12)10(16)17/h7-8H,2-5,11-12H2,1H3,(H,14,15)(H,16,17)
InChIKeyXDXRNSXRYZJLRA-UHFFFAOYSA-N
XLogP-0.72
TPSA148.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 54312308
(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;azane;hydrate
CID 71539035
2-amino-3-[(2S)-2-amino-3-oxobutyl]sulfanylpropanoic acid
CID 59034309
2-amino-3-(2-amino-3-oxobutyl)sulfanylpropanoic acid
CID 21345005
2-amino-3-(2-chloroprop-2-enylsulfanyl)propanoic acid
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3-(2-acetamido-2-oxoethyl)sulfanyl-2-aminopropanoic acid
CID 155907009
(2S)-2-amino-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 107773461
(2R)-2-amino-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 61141834
(2S)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoic acid
CID 15000213
(2R)-2-amino-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61141256
2-amino-3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385235
2-amino-3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385259

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-(2-amino-2-carboxyethyl)sulfanyl-2-methoxyiminopropyl]sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-[3-(2-amino-2-carboxyethyl)sulfanyl-2-methoxyiminopropyl]sulfanylpropanoic acid (CID 129098455) is 2-amino-3-[3-(2-amino-2-carboxyethyl)sulfanyl-2-methoxyiminopropyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-[3-(2-amino-2-carboxyethyl)sulfanyl-2-methoxyiminopropyl]sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-[3-(2-amino-2-carboxyethyl)sulfanyl-2-methoxyiminopropyl]sulfanylpropanoic acid is CON=C(CSCC(N)C(=O)O)CSCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[3-(2-amino-2-carboxyethyl)sulfanyl-2-methoxyiminopropyl]sulfanylpropanoic acid?
The InChIKey is XDXRNSXRYZJLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O5S2/c1-18-13-6(2-19-4-7(11)9(14)15)3-20-5-8(12)10(16)17/h7-8H,2-5,11-12H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-amino-3-[3-(2-amino-2-carboxyethyl)sulfanyl-2-methoxyiminopropyl]sulfanylpropanoic acid?
2-amino-3-[3-(2-amino-2-carboxyethyl)sulfanyl-2-methoxyiminopropyl]sulfanylpropanoic acid has a molecular weight of 325.41 g/mol, XLogP of -0.72, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-(2-amino-2-carboxyethyl)sulfanyl-2-methoxyiminopropyl]sulfanylpropanoic acid is sourced from PubChem (CID 129098455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).