1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

C14H25N3O4S — CID 18221692

IUPAC1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)C(N)C(=O)NC(CS)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C14H25N3O4S/c1-3-8(2)11(15)12(18)16-9(7-22)13(19)17-6-4-5-10(17)14(20)21/h8-11,22H,3-7,15H2,1-2H3,(H,16,18)(H,20,21)
InChIKeyWEWCEPOYKANMGZ-UHFFFAOYSA-N
MW331.44 g/mol
LogP-0.15
Rot. Bonds7

About 1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18221692) has the molecular formula C14H25N3O4S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18221692
Molecular FormulaC14H25N3O4S
Molecular Weight331.44 g/mol
Exact Mass331.16
IUPAC Name1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)C(N)C(=O)NC(CS)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C14H25N3O4S/c1-3-8(2)11(15)12(18)16-9(7-22)13(19)17-6-4-5-10(17)14(20)21/h8-11,22H,3-7,15H2,1-2H3,(H,16,18)(H,20,21)
InChIKeyWEWCEPOYKANMGZ-UHFFFAOYSA-N
XLogP-0.15
TPSA112.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18500698
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18297491
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18502695
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18502396
1-[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18236248
1-[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18218337
1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18258169
1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18500678
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18295317
1-[1-[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18295694
(2R)-1-[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 145454698
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18294699

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (CID 18221692) is 1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is CCC(C)C(N)C(=O)NC(CS)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WEWCEPOYKANMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4S/c1-3-8(2)11(15)12(18)16-9(7-22)13(19)17-6-4-5-10(17)14(20)21/h8-11,22H,3-7,15H2,1-2H3,(H,16,18)(H,20,21).
What are the key properties of 1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 331.44 g/mol, XLogP of -0.15, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18221692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).