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

C7H14N2O4S — CID 18218245

IUPAC2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoic acid
SMILESCC(O)C(N)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C7H14N2O4S/c1-3(10)5(8)6(11)9-4(2-14)7(12)13/h3-5,10,14H,2,8H2,1H3,(H,9,11)(H,12,13)
InChIKeyCUTPSEKWUPZFLV-UHFFFAOYSA-N
MW222.27 g/mol
LogP-1.81
Rot. Bonds5

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

2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoic acid (PubChem CID 18218245) has the molecular formula C7H14N2O4S and a molecular weight of 222.27 g/mol. Its IUPAC name is 2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoic acid
PubChem CID18218245
Molecular FormulaC7H14N2O4S
Molecular Weight222.27 g/mol
Exact Mass222.07
IUPAC Name2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoic acid
SMILESCC(O)C(N)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C7H14N2O4S/c1-3(10)5(8)6(11)9-4(2-14)7(12)13/h3-5,10,14H,2,8H2,1H3,(H,9,11)(H,12,13)
InChIKeyCUTPSEKWUPZFLV-UHFFFAOYSA-N
XLogP-1.81
TPSA112.65 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 5-1.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-sulfanylpropanoic acid
CID 18224176
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 18224466
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
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 18745180
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
5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
CID 18224255
2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 18746709
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 18747016
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18747089
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 18747003

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoic acid (CID 18218245) is 2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoic acid is CC(O)C(N)C(=O)NC(CS)C(=O)O.
What is the InChIKey of 2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoic acid?
The InChIKey is CUTPSEKWUPZFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O4S/c1-3(10)5(8)6(11)9-4(2-14)7(12)13/h3-5,10,14H,2,8H2,1H3,(H,9,11)(H,12,13).
What are the key properties of 2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoic acid?
2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 222.27 g/mol, XLogP of -1.81, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18218245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).