2-amino-3-[2-amino-3-(2-sulfanylpropanoylamino)phenyl]propanoic acid

C12H17N3O3S — CID 44547117

IUPAC2-amino-3-[2-amino-3-(2-sulfanylpropanoylamino)phenyl]propanoic acid
SMILESCC(S)C(=O)Nc1cccc(CC(N)C(=O)O)c1N
InChIInChI=1S/C12H17N3O3S/c1-6(19)11(16)15-9-4-2-3-7(10(9)14)5-8(13)12(17)18/h2-4,6,8,19H,5,13-14H2,1H3,(H,15,16)(H,17,18)
InChIKeyUHMFLCURFHVJAM-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.48
Rot. Bonds5

About 2-amino-3-[2-amino-3-(2-sulfanylpropanoylamino)phenyl]propanoic acid

2-amino-3-[2-amino-3-(2-sulfanylpropanoylamino)phenyl]propanoic acid (PubChem CID 44547117) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-amino-3-[2-amino-3-(2-sulfanylpropanoylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-amino-3-(2-sulfanylpropanoylamino)phenyl]propanoic acid
PubChem CID44547117
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-amino-3-[2-amino-3-(2-sulfanylpropanoylamino)phenyl]propanoic acid
SMILESCC(S)C(=O)Nc1cccc(CC(N)C(=O)O)c1N
InChIInChI=1S/C12H17N3O3S/c1-6(19)11(16)15-9-4-2-3-7(10(9)14)5-8(13)12(17)18/h2-4,6,8,19H,5,13-14H2,1H3,(H,15,16)(H,17,18)
InChIKeyUHMFLCURFHVJAM-UHFFFAOYSA-N
XLogP0.48
TPSA118.44 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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(2R)-2-amino-3-(3-amino-2-methylphenyl)propanoic acid
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2-amino-3-[2-(methanesulfonamido)phenyl]propanoic acid
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(2R)-2-amino-3-(2,3-dimethylphenyl)propanoic acid
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(2R)-2-amino-3-(2-hydroxy-3-methylphenyl)propanoic acid
CID 67254356
2-amino-3-(2-methylsulfonylphenyl)propanoic acid
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N-(3-chloro-2-methylphenyl)-2-sulfanylpropanamide
CID 83768417
(2R)-2-amino-3-(3-iodo-2-methylphenyl)propanoic acid;hydrochloride
CID 162344777
2-amino-3-(2,3-dibromophenyl)propanoic acid
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CID 131503499

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-amino-3-(2-sulfanylpropanoylamino)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[2-amino-3-(2-sulfanylpropanoylamino)phenyl]propanoic acid (CID 44547117) is 2-amino-3-[2-amino-3-(2-sulfanylpropanoylamino)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[2-amino-3-(2-sulfanylpropanoylamino)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[2-amino-3-(2-sulfanylpropanoylamino)phenyl]propanoic acid is CC(S)C(=O)Nc1cccc(CC(N)C(=O)O)c1N.
What is the InChIKey of 2-amino-3-[2-amino-3-(2-sulfanylpropanoylamino)phenyl]propanoic acid?
The InChIKey is UHMFLCURFHVJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-6(19)11(16)15-9-4-2-3-7(10(9)14)5-8(13)12(17)18/h2-4,6,8,19H,5,13-14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-amino-3-[2-amino-3-(2-sulfanylpropanoylamino)phenyl]propanoic acid?
2-amino-3-[2-amino-3-(2-sulfanylpropanoylamino)phenyl]propanoic acid has a molecular weight of 283.35 g/mol, XLogP of 0.48, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-amino-3-(2-sulfanylpropanoylamino)phenyl]propanoic acid is sourced from PubChem (CID 44547117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).