(2R)-3-methyl-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid

C13H24N2O3 — CID 79009778

IUPAC(2R)-3-methyl-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid
SMILESCC1CCCN(C(=O)N[C@@H](C(=O)O)C(C)C)CC1
InChIInChI=1S/C13H24N2O3/c1-9(2)11(12(16)17)14-13(18)15-7-4-5-10(3)6-8-15/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)/t10?,11-/m1/s1
InChIKeyUWNHRHFQLWPINN-RRKGBCIJSA-N
MW256.35 g/mol
LogP1.93
Rot. Bonds3

About (2R)-3-methyl-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid

(2R)-3-methyl-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid (PubChem CID 79009778) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is (2R)-3-methyl-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid
PubChem CID79009778
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name(2R)-3-methyl-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid
SMILESCC1CCCN(C(=O)N[C@@H](C(=O)O)C(C)C)CC1
InChIInChI=1S/C13H24N2O3/c1-9(2)11(12(16)17)14-13(18)15-7-4-5-10(3)6-8-15/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)/t10?,11-/m1/s1
InChIKeyUWNHRHFQLWPINN-RRKGBCIJSA-N
XLogP1.93
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(azocane-1-carbonylamino)-3-methylbutanoic acid
CID 79010449
3-methyl-2-[[(4-methylazepane-1-carbonyl)amino]methyl]butanoic acid
CID 65226860
methyl 3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoate
CID 5027485
2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 4976371
(2S)-2-[(4-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 942904
(2S)-2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 104940992
(2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3-methylbutanoic acid
CID 79010038
(2R)-3-methyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 79010025
3-hydroxy-2-[(3-methylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 61226028
(2R)-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 79180632
(2R)-4-hydroxy-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid
CID 114005640
(2S)-2-[(4-methylazepane-1-carbonyl)amino]pentanoic acid
CID 107566997

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid (CID 79009778) is (2R)-3-methyl-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid is CC1CCCN(C(=O)N[C@@H](C(=O)O)C(C)C)CC1.
What is the InChIKey of (2R)-3-methyl-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid?
The InChIKey is UWNHRHFQLWPINN-RRKGBCIJSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-9(2)11(12(16)17)14-13(18)15-7-4-5-10(3)6-8-15/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)/t10?,11-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid?
(2R)-3-methyl-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 79009778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).