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

C17H31N3O4 — CID 3107

IUPAC2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(N)C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C17H31N3O4/c1-5-10(3)13(18)16(22)20-9-7-8-12(20)15(21)19-14(17(23)24)11(4)6-2/h10-14H,5-9,18H2,1-4H3,(H,19,21)(H,23,24)
InChIKeyJNTMAZFVYNDPLB-UHFFFAOYSA-N
MW341.45 g/mol
LogP0.97
Rot. Bonds8

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

2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid (PubChem CID 3107) has the molecular formula C17H31N3O4 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
PubChem CID3107
Molecular FormulaC17H31N3O4
Molecular Weight341.45 g/mol
Exact Mass341.23
IUPAC Name2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(N)C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C17H31N3O4/c1-5-10(3)13(18)16(22)20-9-7-8-12(20)15(21)19-14(17(23)24)11(4)6-2/h10-14H,5-9,18H2,1-4H3,(H,19,21)(H,23,24)
InChIKeyJNTMAZFVYNDPLB-UHFFFAOYSA-N
XLogP0.97
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid (CID 3107) is 2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid is CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)CC.
What is the InChIKey of 2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The InChIKey is JNTMAZFVYNDPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O4/c1-5-10(3)13(18)16(22)20-9-7-8-12(20)15(21)19-14(17(23)24)11(4)6-2/h10-14H,5-9,18H2,1-4H3,(H,19,21)(H,23,24).
What are the key properties of 2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid has a molecular weight of 341.45 g/mol, XLogP of 0.97, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 3107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).