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

C17H30N4O5S — CID 18236248

IUPAC1-[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)C(NC(=O)C(C)N)C(=O)NC(CS)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C17H30N4O5S/c1-4-9(2)13(20-14(22)10(3)18)15(23)19-11(8-27)16(24)21-7-5-6-12(21)17(25)26/h9-13,27H,4-8,18H2,1-3H3,(H,19,23)(H,20,22)(H,25,26)
InChIKeyKPGJWWQQJDNNPO-UHFFFAOYSA-N
MW402.52 g/mol
LogP-0.65
Rot. Bonds9

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

1-[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18236248) has the molecular formula C17H30N4O5S and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18236248
Molecular FormulaC17H30N4O5S
Molecular Weight402.52 g/mol
Exact Mass402.19
IUPAC Name1-[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)C(NC(=O)C(C)N)C(=O)NC(CS)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C17H30N4O5S/c1-4-9(2)13(20-14(22)10(3)18)15(23)19-11(8-27)16(24)21-7-5-6-12(21)17(25)26/h9-13,27H,4-8,18H2,1-3H3,(H,19,23)(H,20,22)(H,25,26)
InChIKeyKPGJWWQQJDNNPO-UHFFFAOYSA-N
XLogP-0.65
TPSA141.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 5-0.65
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

1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18258169
1-[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18218337
1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18221692
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18502396
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18295317
1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18500698
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 134827301
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18297491
1-[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18233468
1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18496318
1-[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18240435
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18502695

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (CID 18236248) is 1-[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is CCC(C)C(NC(=O)C(C)N)C(=O)NC(CS)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KPGJWWQQJDNNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O5S/c1-4-9(2)13(20-14(22)10(3)18)15(23)19-11(8-27)16(24)21-7-5-6-12(21)17(25)26/h9-13,27H,4-8,18H2,1-3H3,(H,19,23)(H,20,22)(H,25,26).
What are the key properties of 1-[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 402.52 g/mol, XLogP of -0.65, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18236248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).