2-[[1-[2-[(2-aminoacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid

C13H22N4O5S — CID 18485029

IUPAC2-[[1-[2-[(2-aminoacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
SMILESCC(NC(=O)CN)C(=O)N1CCCC1C(=O)NC(CS)C(=O)O
InChIInChI=1S/C13H22N4O5S/c1-7(15-10(18)5-14)12(20)17-4-2-3-9(17)11(19)16-8(6-23)13(21)22/h7-9,23H,2-6,14H2,1H3,(H,15,18)(H,16,19)(H,21,22)
InChIKeyZOWVBQGACKZPDM-UHFFFAOYSA-N
MW346.41 g/mol
LogP-2.06
Rot. Bonds7

About 2-[[1-[2-[(2-aminoacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid

2-[[1-[2-[(2-aminoacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18485029) has the molecular formula C13H22N4O5S and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-[[1-[2-[(2-aminoacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[[1-[2-[(2-aminoacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
PubChem CID18485029
Molecular FormulaC13H22N4O5S
Molecular Weight346.41 g/mol
Exact Mass346.13
IUPAC Name2-[[1-[2-[(2-aminoacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
SMILESCC(NC(=O)CN)C(=O)N1CCCC1C(=O)NC(CS)C(=O)O
InChIInChI=1S/C13H22N4O5S/c1-7(15-10(18)5-14)12(20)17-4-2-3-9(17)11(19)16-8(6-23)13(21)22/h7-9,23H,2-6,14H2,1H3,(H,15,18)(H,16,19)(H,21,22)
InChIKeyZOWVBQGACKZPDM-UHFFFAOYSA-N
XLogP-2.06
TPSA141.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 5-2.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
CID 18492515
5-amino-2-[[1-[2-[(2-aminoacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 18485031
2-[[1-[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
CID 18487407
2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 18260076
(2S)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 175740930
2-[[1-[2-[[1-[2-[(2-aminoacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 18347853
2-[[1-[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
CID 18238813
3-(2-aminopropanoylamino)-4-[2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18234058
2-[[1-[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18488957
4-amino-2-[[1-[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18485818
4-[(2-aminoacetyl)amino]-5-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18487011
2-[[1-[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18485826

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2-aminoacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[[1-[2-[(2-aminoacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid (CID 18485029) is 2-[[1-[2-[(2-aminoacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[[1-[2-[(2-aminoacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[[1-[2-[(2-aminoacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid is CC(NC(=O)CN)C(=O)N1CCCC1C(=O)NC(CS)C(=O)O.
What is the InChIKey of 2-[[1-[2-[(2-aminoacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is ZOWVBQGACKZPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O5S/c1-7(15-10(18)5-14)12(20)17-4-2-3-9(17)11(19)16-8(6-23)13(21)22/h7-9,23H,2-6,14H2,1H3,(H,15,18)(H,16,19)(H,21,22).
What are the key properties of 2-[[1-[2-[(2-aminoacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?
2-[[1-[2-[(2-aminoacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 346.41 g/mol, XLogP of -2.06, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[(2-aminoacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18485029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).