2-amino-3-(3-amino-2-methylphenyl)sulfanylpropanoic acid

C10H14N2O2S — CID 79143906

IUPAC2-amino-3-(3-amino-2-methylphenyl)sulfanylpropanoic acid
SMILESCc1c(N)cccc1SCC(N)C(=O)O
InChIInChI=1S/C10H14N2O2S/c1-6-7(11)3-2-4-9(6)15-5-8(12)10(13)14/h2-4,8H,5,11-12H2,1H3,(H,13,14)
InChIKeyWOQWDPIWRIGRTI-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.08
Rot. Bonds4

About 2-amino-3-(3-amino-2-methylphenyl)sulfanylpropanoic acid

2-amino-3-(3-amino-2-methylphenyl)sulfanylpropanoic acid (PubChem CID 79143906) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-amino-3-(3-amino-2-methylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-amino-2-methylphenyl)sulfanylpropanoic acid
PubChem CID79143906
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name2-amino-3-(3-amino-2-methylphenyl)sulfanylpropanoic acid
SMILESCc1c(N)cccc1SCC(N)C(=O)O
InChIInChI=1S/C10H14N2O2S/c1-6-7(11)3-2-4-9(6)15-5-8(12)10(13)14/h2-4,8H,5,11-12H2,1H3,(H,13,14)
InChIKeyWOQWDPIWRIGRTI-UHFFFAOYSA-N
XLogP1.08
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-(3-amino-2-methylphenyl)propanoic acid
CID 130643080
2-(3-amino-2-methylphenyl)sulfanylacetohydrazide
CID 79140854
methyl 2-acetamido-3-(3-amino-2-methylphenyl)sulfanylpropanoate
CID 79143989
2-amino-3-[(3-amino-4-pyridinyl)sulfanyl]propanoic acid
CID 65443798
2-(3-amino-2-methylphenyl)sulfanyl-1-(azetidin-1-yl)ethanone
CID 79144580
4-[(3-amino-2-methylphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 79143661
(2R)-2-amino-3-phenylsulfanylpropanoic acid;hydrochloride
CID 13192756
3-amino-3-(3-amino-2-methylphenyl)propanoic acid
CID 55297682
(3-amino-2-methylphenyl)sulfanylmethyl-trifluoroboranuide
CID 79140677
4-(3-amino-2-methylphenyl)sulfanyl-2-methylbutan-2-ol
CID 79355067
4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 102973843
2-(3-amino-2-methylphenyl)sulfanyl-1-piperazin-1-ylethanone
CID 79143784

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-amino-2-methylphenyl)sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-(3-amino-2-methylphenyl)sulfanylpropanoic acid (CID 79143906) is 2-amino-3-(3-amino-2-methylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-(3-amino-2-methylphenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-(3-amino-2-methylphenyl)sulfanylpropanoic acid is Cc1c(N)cccc1SCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-(3-amino-2-methylphenyl)sulfanylpropanoic acid?
The InChIKey is WOQWDPIWRIGRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-6-7(11)3-2-4-9(6)15-5-8(12)10(13)14/h2-4,8H,5,11-12H2,1H3,(H,13,14).
What are the key properties of 2-amino-3-(3-amino-2-methylphenyl)sulfanylpropanoic acid?
2-amino-3-(3-amino-2-methylphenyl)sulfanylpropanoic acid has a molecular weight of 226.30 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-amino-2-methylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 79143906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).