4-[(4-methylazepane-1-carbonyl)amino]-5-phenylpentanoic acid

C19H28N2O3 — CID 122027118

IUPAC4-[(4-methylazepane-1-carbonyl)amino]-5-phenylpentanoic acid
SMILESCC1CCCN(C(=O)NC(CCC(=O)O)Cc2ccccc2)CC1
InChIInChI=1S/C19H28N2O3/c1-15-6-5-12-21(13-11-15)19(24)20-17(9-10-18(22)23)14-16-7-3-2-4-8-16/h2-4,7-8,15,17H,5-6,9-14H2,1H3,(H,20,24)(H,22,23)
InChIKeyQRLNGCQWPLFQPQ-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.29
Rot. Bonds6

About 4-[(4-methylazepane-1-carbonyl)amino]-5-phenylpentanoic acid

4-[(4-methylazepane-1-carbonyl)amino]-5-phenylpentanoic acid (PubChem CID 122027118) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 4-[(4-methylazepane-1-carbonyl)amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[(4-methylazepane-1-carbonyl)amino]-5-phenylpentanoic acid
PubChem CID122027118
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name4-[(4-methylazepane-1-carbonyl)amino]-5-phenylpentanoic acid
SMILESCC1CCCN(C(=O)NC(CCC(=O)O)Cc2ccccc2)CC1
InChIInChI=1S/C19H28N2O3/c1-15-6-5-12-21(13-11-15)19(24)20-17(9-10-18(22)23)14-16-7-3-2-4-8-16/h2-4,7-8,15,17H,5-6,9-14H2,1H3,(H,20,24)(H,22,23)
InChIKeyQRLNGCQWPLFQPQ-UHFFFAOYSA-N
XLogP3.29
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-methylpyrrolidine-1-carbonyl)amino]-5-phenylpentanoic acid
CID 120728792
4-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]-5-phenylpentanoic acid
CID 122027990
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-methylpiperidine-1-carboxamide
CID 107860839
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-5-phenylpentanoic acid
CID 122027700
4-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]-5-phenylpentanoic acid
CID 122028159
N-[1-(dimethylamino)-3-phenylpropan-2-yl]-3-methylpiperidine-1-carboxamide
CID 60547159
4-[[4-(oxolan-2-yl)piperidine-1-carbonyl]amino]-5-phenylpentanoic acid
CID 122028037
5-phenyl-4-[[4-(propylcarbamoyl)piperidine-1-carbonyl]amino]pentanoic acid
CID 122027108
5-phenyl-4-[(2-propan-2-yl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid
CID 122027508
4-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]amino]-5-phenylpentanoic acid
CID 122027266
4-[(4,4-difluoro-3-methylpiperidine-1-carbonyl)amino]-5-phenylpentanoic acid
CID 122027602
5-phenyl-4-[[4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]amino]pentanoic acid
CID 122028199

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylazepane-1-carbonyl)amino]-5-phenylpentanoic acid?
The IUPAC name of 4-[(4-methylazepane-1-carbonyl)amino]-5-phenylpentanoic acid (CID 122027118) is 4-[(4-methylazepane-1-carbonyl)amino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[(4-methylazepane-1-carbonyl)amino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[(4-methylazepane-1-carbonyl)amino]-5-phenylpentanoic acid is CC1CCCN(C(=O)NC(CCC(=O)O)Cc2ccccc2)CC1.
What is the InChIKey of 4-[(4-methylazepane-1-carbonyl)amino]-5-phenylpentanoic acid?
The InChIKey is QRLNGCQWPLFQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-15-6-5-12-21(13-11-15)19(24)20-17(9-10-18(22)23)14-16-7-3-2-4-8-16/h2-4,7-8,15,17H,5-6,9-14H2,1H3,(H,20,24)(H,22,23).
What are the key properties of 4-[(4-methylazepane-1-carbonyl)amino]-5-phenylpentanoic acid?
4-[(4-methylazepane-1-carbonyl)amino]-5-phenylpentanoic acid has a molecular weight of 332.44 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylazepane-1-carbonyl)amino]-5-phenylpentanoic acid is sourced from PubChem (CID 122027118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).