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

C8H15N3O4S — CID 18220896

IUPAC2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-sulfanylpropanoic acid
SMILESCC(NC(=O)CN)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C8H15N3O4S/c1-4(10-6(12)2-9)7(13)11-5(3-16)8(14)15/h4-5,16H,2-3,9H2,1H3,(H,10,12)(H,11,13)(H,14,15)
InChIKeyGQGAFTPXAPKSCF-UHFFFAOYSA-N
MW249.29 g/mol
LogP-2.05
Rot. Bonds6

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

2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-sulfanylpropanoic acid (PubChem CID 18220896) has the molecular formula C8H15N3O4S and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-sulfanylpropanoic acid
PubChem CID18220896
Molecular FormulaC8H15N3O4S
Molecular Weight249.29 g/mol
Exact Mass249.08
IUPAC Name2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-sulfanylpropanoic acid
SMILESCC(NC(=O)CN)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C8H15N3O4S/c1-4(10-6(12)2-9)7(13)11-5(3-16)8(14)15/h4-5,16H,2-3,9H2,1H3,(H,10,12)(H,11,13)(H,14,15)
InChIKeyGQGAFTPXAPKSCF-UHFFFAOYSA-N
XLogP-2.05
TPSA121.52 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-2.05
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-[[4-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
CID 18484796
2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18484931
2-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 18491040
2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]acetic acid
CID 18484839
2-[(2-aminoacetyl)amino]-3-sulfanylpropanoic acid
CID 22342009
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18492317
(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoic acid
CID 44968172
2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid
CID 18486659
3-[(2-aminoacetyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18486020
2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-sulfanylpropanoic acid
CID 18224176
(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 134824593
(3S)-3-amino-4-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 145454334

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-sulfanylpropanoic acid (CID 18220896) is 2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-sulfanylpropanoic acid is CC(NC(=O)CN)C(=O)NC(CS)C(=O)O.
What is the InChIKey of 2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-sulfanylpropanoic acid?
The InChIKey is GQGAFTPXAPKSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O4S/c1-4(10-6(12)2-9)7(13)11-5(3-16)8(14)15/h4-5,16H,2-3,9H2,1H3,(H,10,12)(H,11,13)(H,14,15).
What are the key properties of 2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-sulfanylpropanoic acid?
2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-sulfanylpropanoic acid has a molecular weight of 249.29 g/mol, XLogP of -2.05, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18220896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).