2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid

C16H27N3O6 — CID 18221870

IUPAC2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILESCCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C16H27N3O6/c1-3-9(2)13(17)15(23)19-8-4-5-11(19)14(22)18-10(16(24)25)6-7-12(20)21/h9-11,13H,3-8,17H2,1-2H3,(H,18,22)(H,20,21)(H,24,25)
InChIKeyAXFMEGAFCUULFV-UHFFFAOYSA-N
MW357.41 g/mol
LogP-0.22
Rot. Bonds9

About 2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid

2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid (PubChem CID 18221870) has the molecular formula C16H27N3O6 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid
PubChem CID18221870
Molecular FormulaC16H27N3O6
Molecular Weight357.41 g/mol
Exact Mass357.19
IUPAC Name2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILESCCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C16H27N3O6/c1-3-9(2)13(17)15(23)19-8-4-5-11(19)14(22)18-10(16(24)25)6-7-12(20)21/h9-11,13H,3-8,17H2,1-2H3,(H,18,22)(H,20,21)(H,24,25)
InChIKeyAXFMEGAFCUULFV-UHFFFAOYSA-N
XLogP-0.22
TPSA150.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18293696
2-[[5-amino-2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18297123
4-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18297098
5-amino-2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 18297065
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18297242
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18297062
4-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
CID 18297114
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18297262
3-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18297059
5-amino-2-[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-5-oxopentanoic acid
CID 18297005
4-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 18297111
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18297068

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of 2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid (CID 18221870) is 2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid is CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The InChIKey is AXFMEGAFCUULFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O6/c1-3-9(2)13(17)15(23)19-8-4-5-11(19)14(22)18-10(16(24)25)6-7-12(20)21/h9-11,13H,3-8,17H2,1-2H3,(H,18,22)(H,20,21)(H,24,25).
What are the key properties of 2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid?
2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 357.41 g/mol, XLogP of -0.22, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 18221870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).