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

C10H19N3O6S — CID 18224466

IUPAC2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
SMILESCC(O)C(N)C(=O)NC(CO)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C10H19N3O6S/c1-4(15)7(11)9(17)12-5(2-14)8(16)13-6(3-20)10(18)19/h4-7,14-15,20H,2-3,11H2,1H3,(H,12,17)(H,13,16)(H,18,19)
InChIKeyNBIIPOKZPUGATB-UHFFFAOYSA-N
MW309.34 g/mol
LogP-3.33
Rot. Bonds8

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

2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18224466) has the molecular formula C10H19N3O6S and a molecular weight of 309.34 g/mol. Its IUPAC name is 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
PubChem CID18224466
Molecular FormulaC10H19N3O6S
Molecular Weight309.34 g/mol
Exact Mass309.10
IUPAC Name2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
SMILESCC(O)C(N)C(=O)NC(CO)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C10H19N3O6S/c1-4(15)7(11)9(17)12-5(2-14)8(16)13-6(3-20)10(18)19/h4-7,14-15,20H,2-3,11H2,1H3,(H,12,17)(H,13,16)(H,18,19)
InChIKeyNBIIPOKZPUGATB-UHFFFAOYSA-N
XLogP-3.33
TPSA161.98 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.34
LogP ≤ 5-3.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid with MolForge

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Related Compounds

(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-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoic acid
CID 18218245
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 18747003
(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 145458197
(2S)-2-[[(2S)-2-[[(2R)-2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 87620003
2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
CID 18751308
2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-sulfanylpropanoic acid
CID 18224176
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 19940541
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
CID 18751384
(2S,3R)-2-amino-N-[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-3-hydroxybutanamide
CID 123159562
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18748787
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 18298100

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid (CID 18224466) is 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid is CC(O)C(N)C(=O)NC(CO)C(=O)NC(CS)C(=O)O.
What is the InChIKey of 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is NBIIPOKZPUGATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O6S/c1-4(15)7(11)9(17)12-5(2-14)8(16)13-6(3-20)10(18)19/h4-7,14-15,20H,2-3,11H2,1H3,(H,12,17)(H,13,16)(H,18,19).
What are the key properties of 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid?
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 309.34 g/mol, XLogP of -3.33, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18224466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).