4-methyl-5-[(4-propan-2-ylazepane-1-carbonyl)amino]pentanoic acid

C16H30N2O3 — CID 82014265

IUPAC4-methyl-5-[(4-propan-2-ylazepane-1-carbonyl)amino]pentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)N1CCCC(C(C)C)CC1
InChIInChI=1S/C16H30N2O3/c1-12(2)14-5-4-9-18(10-8-14)16(21)17-11-13(3)6-7-15(19)20/h12-14H,4-11H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyUNZAJKBUXKLTBN-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.95
Rot. Bonds6

About 4-methyl-5-[(4-propan-2-ylazepane-1-carbonyl)amino]pentanoic acid

4-methyl-5-[(4-propan-2-ylazepane-1-carbonyl)amino]pentanoic acid (PubChem CID 82014265) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 4-methyl-5-[(4-propan-2-ylazepane-1-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-5-[(4-propan-2-ylazepane-1-carbonyl)amino]pentanoic acid
PubChem CID82014265
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name4-methyl-5-[(4-propan-2-ylazepane-1-carbonyl)amino]pentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)N1CCCC(C(C)C)CC1
InChIInChI=1S/C16H30N2O3/c1-12(2)14-5-4-9-18(10-8-14)16(21)17-11-13(3)6-7-15(19)20/h12-14H,4-11H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyUNZAJKBUXKLTBN-UHFFFAOYSA-N
XLogP2.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-5-[(3-propan-2-ylpyrrolidine-1-carbonyl)amino]pentanoic acid
CID 113418247
4-methyl-5-(piperidine-1-carbonylamino)pentanoic acid
CID 82682716
4-methyl-5-[(3-methylpiperidine-1-carbonyl)amino]pentanoic acid
CID 82682847
5-[(4-tert-butylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 82013484
4-methyl-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 82688949
(2S)-2-hydroxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid
CID 107840142
5-[[3-(dimethylamino)piperidine-1-carbonyl]amino]-4-methylpentanoic acid
CID 82013959
4-methyl-5-[(3-propoxypiperidine-1-carbonyl)amino]pentanoic acid
CID 82014865
3-methoxy-4-[(4-propan-2-ylazepane-1-carbonyl)amino]butanoic acid
CID 103159491
2-methoxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid
CID 106110229
5-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 82013036
5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 106670569

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(4-propan-2-ylazepane-1-carbonyl)amino]pentanoic acid?
The IUPAC name of 4-methyl-5-[(4-propan-2-ylazepane-1-carbonyl)amino]pentanoic acid (CID 82014265) is 4-methyl-5-[(4-propan-2-ylazepane-1-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-5-[(4-propan-2-ylazepane-1-carbonyl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-5-[(4-propan-2-ylazepane-1-carbonyl)amino]pentanoic acid is CC(CCC(=O)O)CNC(=O)N1CCCC(C(C)C)CC1.
What is the InChIKey of 4-methyl-5-[(4-propan-2-ylazepane-1-carbonyl)amino]pentanoic acid?
The InChIKey is UNZAJKBUXKLTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-12(2)14-5-4-9-18(10-8-14)16(21)17-11-13(3)6-7-15(19)20/h12-14H,4-11H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 4-methyl-5-[(4-propan-2-ylazepane-1-carbonyl)amino]pentanoic acid?
4-methyl-5-[(4-propan-2-ylazepane-1-carbonyl)amino]pentanoic acid has a molecular weight of 298.43 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(4-propan-2-ylazepane-1-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 82014265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).