(2R)-2-[[1-(1H-imidazol-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]amino]butanoic acid

C14H24N4O3 — CID 70080723

IUPAC(2R)-2-[[1-(1H-imidazol-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]amino]butanoic acid
SMILESCC[C@@H](NC(CC(C)C)C(=O)NCc1ncc[nH]1)C(=O)O
InChIInChI=1S/C14H24N4O3/c1-4-10(14(20)21)18-11(7-9(2)3)13(19)17-8-12-15-5-6-16-12/h5-6,9-11,18H,4,7-8H2,1-3H3,(H,15,16)(H,17,19)(H,20,21)/t10-,11?/m1/s1
InChIKeySKPLIURPLQZCFG-NFJWQWPMSA-N
MW296.37 g/mol
LogP0.89
Rot. Bonds9

About (2R)-2-[[1-(1H-imidazol-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]amino]butanoic acid

(2R)-2-[[1-(1H-imidazol-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]amino]butanoic acid (PubChem CID 70080723) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is (2R)-2-[[1-(1H-imidazol-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[[1-(1H-imidazol-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]amino]butanoic acid
PubChem CID70080723
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name(2R)-2-[[1-(1H-imidazol-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]amino]butanoic acid
SMILESCC[C@@H](NC(CC(C)C)C(=O)NCc1ncc[nH]1)C(=O)O
InChIInChI=1S/C14H24N4O3/c1-4-10(14(20)21)18-11(7-9(2)3)13(19)17-8-12-15-5-6-16-12/h5-6,9-11,18H,4,7-8H2,1-3H3,(H,15,16)(H,17,19)(H,20,21)/t10-,11?/m1/s1
InChIKeySKPLIURPLQZCFG-NFJWQWPMSA-N
XLogP0.89
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-(1H-imidazol-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]amino]butanoic acid?
The IUPAC name of (2R)-2-[[1-(1H-imidazol-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]amino]butanoic acid (CID 70080723) is (2R)-2-[[1-(1H-imidazol-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]amino]butanoic acid.
What is the SMILES notation for (2R)-2-[[1-(1H-imidazol-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]amino]butanoic acid?
The canonical SMILES for (2R)-2-[[1-(1H-imidazol-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]amino]butanoic acid is CC[C@@H](NC(CC(C)C)C(=O)NCc1ncc[nH]1)C(=O)O.
What is the InChIKey of (2R)-2-[[1-(1H-imidazol-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]amino]butanoic acid?
The InChIKey is SKPLIURPLQZCFG-NFJWQWPMSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-4-10(14(20)21)18-11(7-9(2)3)13(19)17-8-12-15-5-6-16-12/h5-6,9-11,18H,4,7-8H2,1-3H3,(H,15,16)(H,17,19)(H,20,21)/t10-,11?/m1/s1.
What are the key properties of (2R)-2-[[1-(1H-imidazol-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]amino]butanoic acid?
(2R)-2-[[1-(1H-imidazol-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]amino]butanoic acid has a molecular weight of 296.37 g/mol, XLogP of 0.89, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-(1H-imidazol-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]amino]butanoic acid is sourced from PubChem (CID 70080723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).