2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-sulfanylpropanoic acid

C10H19N3O5S — CID 18224176

IUPAC2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-sulfanylpropanoic acid
SMILESCC(NC(=O)C(N)C(C)O)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C10H19N3O5S/c1-4(12-9(16)7(11)5(2)14)8(15)13-6(3-19)10(17)18/h4-7,14,19H,3,11H2,1-2H3,(H,12,16)(H,13,15)(H,17,18)
InChIKeyYRNBANYVJJBGDI-UHFFFAOYSA-N
MW293.35 g/mol
LogP-2.30
Rot. Bonds7

About 2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-sulfanylpropanoic acid

2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-sulfanylpropanoic acid (PubChem CID 18224176) has the molecular formula C10H19N3O5S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-sulfanylpropanoic acid
PubChem CID18224176
Molecular FormulaC10H19N3O5S
Molecular Weight293.35 g/mol
Exact Mass293.10
IUPAC Name2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-sulfanylpropanoic acid
SMILESCC(NC(=O)C(N)C(C)O)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C10H19N3O5S/c1-4(12-9(16)7(11)5(2)14)8(15)13-6(3-19)10(17)18/h4-7,14,19H,3,11H2,1-2H3,(H,12,16)(H,13,15)(H,17,18)
InChIKeyYRNBANYVJJBGDI-UHFFFAOYSA-N
XLogP-2.30
TPSA141.75 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.35
LogP ≤ 5-2.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoic acid
CID 18218245
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 18745180
2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 18746709
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 18224466
2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 18749891
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 19940541
(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 134827077
(2S)-4-amino-2-[[(2R)-2-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 175735498
(3S)-3-amino-4-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 145454334
2-[[6-amino-2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
CID 18749712
(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 145458879
2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
CID 18749570

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-sulfanylpropanoic acid (CID 18224176) is 2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-sulfanylpropanoic acid is CC(NC(=O)C(N)C(C)O)C(=O)NC(CS)C(=O)O.
What is the InChIKey of 2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-sulfanylpropanoic acid?
The InChIKey is YRNBANYVJJBGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O5S/c1-4(12-9(16)7(11)5(2)14)8(15)13-6(3-19)10(17)18/h4-7,14,19H,3,11H2,1-2H3,(H,12,16)(H,13,15)(H,17,18).
What are the key properties of 2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-sulfanylpropanoic acid?
2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-sulfanylpropanoic acid has a molecular weight of 293.35 g/mol, XLogP of -2.30, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18224176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).