2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid

C14H24N4O5S — CID 18260072

IUPAC2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid
SMILESCC(NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(N)CS)C(=O)O
InChIInChI=1S/C14H24N4O5S/c1-7(11(19)17-8(2)14(22)23)16-12(20)10-4-3-5-18(10)13(21)9(15)6-24/h7-10,24H,3-6,15H2,1-2H3,(H,16,20)(H,17,19)(H,22,23)
InChIKeyIMDQVKJRMQJYPM-UHFFFAOYSA-N
MW360.44 g/mol
LogP-1.67
Rot. Bonds7

About 2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid

2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid (PubChem CID 18260072) has the molecular formula C14H24N4O5S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid
PubChem CID18260072
Molecular FormulaC14H24N4O5S
Molecular Weight360.44 g/mol
Exact Mass360.15
IUPAC Name2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid
SMILESCC(NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(N)CS)C(=O)O
InChIInChI=1S/C14H24N4O5S/c1-7(11(19)17-8(2)14(22)23)16-12(20)10-4-3-5-18(10)13(21)9(15)6-24/h7-10,24H,3-6,15H2,1-2H3,(H,16,20)(H,17,19)(H,22,23)
InChIKeyIMDQVKJRMQJYPM-UHFFFAOYSA-N
XLogP-1.67
TPSA141.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 5-1.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid with MolForge

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Related Compounds

2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 18260076
2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 18260451
2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 18260391
2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylpentanoic acid
CID 18260081
2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 18260311
3-amino-4-[[1-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246786
2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18254784
2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 22653955
2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18220026
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 11650774
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
CID 18307929
2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 18259553

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid?
The IUPAC name of 2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid (CID 18260072) is 2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid.
What is the SMILES notation for 2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid?
The canonical SMILES for 2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid is CC(NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(N)CS)C(=O)O.
What is the InChIKey of 2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid?
The InChIKey is IMDQVKJRMQJYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O5S/c1-7(11(19)17-8(2)14(22)23)16-12(20)10-4-3-5-18(10)13(21)9(15)6-24/h7-10,24H,3-6,15H2,1-2H3,(H,16,20)(H,17,19)(H,22,23).
What are the key properties of 2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid?
2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid has a molecular weight of 360.44 g/mol, XLogP of -1.67, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid is sourced from PubChem (CID 18260072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).