2-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid

C15H26N4O5S — CID 18490257

IUPAC2-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(C)NC(=O)C1CCCN1C(=O)CN)C(=O)O
InChIInChI=1S/C15H26N4O5S/c1-9(13(21)18-10(15(23)24)5-7-25-2)17-14(22)11-4-3-6-19(11)12(20)8-16/h9-11H,3-8,16H2,1-2H3,(H,17,22)(H,18,21)(H,23,24)
InChIKeyBWTWPZNAXUYLSC-UHFFFAOYSA-N
MW374.46 g/mol
LogP-1.24
Rot. Bonds9

About 2-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid

2-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 18490257) has the molecular formula C15H26N4O5S and a molecular weight of 374.46 g/mol. Its IUPAC name is 2-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
PubChem CID18490257
Molecular FormulaC15H26N4O5S
Molecular Weight374.46 g/mol
Exact Mass374.16
IUPAC Name2-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(C)NC(=O)C1CCCN1C(=O)CN)C(=O)O
InChIInChI=1S/C15H26N4O5S/c1-9(13(21)18-10(15(23)24)5-7-25-2)17-14(22)11-4-3-6-19(11)12(20)8-16/h9-11H,3-8,16H2,1-2H3,(H,17,22)(H,18,21)(H,23,24)
InChIKeyBWTWPZNAXUYLSC-UHFFFAOYSA-N
XLogP-1.24
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 5-1.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18221121
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18490629
3-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 18490316
6-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 18490490
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 51357262
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 18750167
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18490497
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18238442
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18749382
2-[[6-amino-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18238362
2-[[1-[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18233666
2-[[5-amino-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18238263

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid (CID 18490257) is 2-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(C)NC(=O)C1CCCN1C(=O)CN)C(=O)O.
What is the InChIKey of 2-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is BWTWPZNAXUYLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O5S/c1-9(13(21)18-10(15(23)24)5-7-25-2)17-14(22)11-4-3-6-19(11)12(20)8-16/h9-11H,3-8,16H2,1-2H3,(H,17,22)(H,18,21)(H,23,24).
What are the key properties of 2-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid?
2-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 374.46 g/mol, XLogP of -1.24, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18490257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).