2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

C16H29N3O4 — CID 4311310

IUPAC2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C1CCCN1C(=O)C(N)C(C)C)C(=O)O
InChIInChI=1S/C16H29N3O4/c1-9(2)8-11(16(22)23)18-14(20)12-6-5-7-19(12)15(21)13(17)10(3)4/h9-13H,5-8,17H2,1-4H3,(H,18,20)(H,22,23)
InChIKeyNHXZRXLFOBFMDM-UHFFFAOYSA-N
MW327.43 g/mol
LogP0.58
Rot. Bonds7

About 2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 4311310) has the molecular formula C16H29N3O4 and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
PubChem CID4311310
Molecular FormulaC16H29N3O4
Molecular Weight327.43 g/mol
Exact Mass327.22
IUPAC Name2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C1CCCN1C(=O)C(N)C(C)C)C(=O)O
InChIInChI=1S/C16H29N3O4/c1-9(2)8-11(16(22)23)18-14(20)12-6-5-7-19(12)15(21)13(17)10(3)4/h9-13H,5-8,17H2,1-4H3,(H,18,20)(H,22,23)
InChIKeyNHXZRXLFOBFMDM-UHFFFAOYSA-N
XLogP0.58
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 50.58
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-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (CID 4311310) is 2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)C(C)C)C(=O)O.
What is the InChIKey of 2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is NHXZRXLFOBFMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O4/c1-9(2)8-11(16(22)23)18-14(20)12-6-5-7-19(12)15(21)13(17)10(3)4/h9-13H,5-8,17H2,1-4H3,(H,18,20)(H,22,23).
What are the key properties of 2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 327.43 g/mol, XLogP of 0.58, 7 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-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 4311310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).