5-phenyl-4-[(2-propan-2-yl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid

C20H30N2O4 — CID 122027508

IUPAC5-phenyl-4-[(2-propan-2-yl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid
SMILESCC(C)C1CN(C(=O)NC(CCC(=O)O)Cc2ccccc2)CCCO1
InChIInChI=1S/C20H30N2O4/c1-15(2)18-14-22(11-6-12-26-18)20(25)21-17(9-10-19(23)24)13-16-7-4-3-5-8-16/h3-5,7-8,15,17-18H,6,9-14H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyCMWVXASTCNYSDP-UHFFFAOYSA-N
MW362.47 g/mol
LogP2.92
Rot. Bonds7

About 5-phenyl-4-[(2-propan-2-yl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid

5-phenyl-4-[(2-propan-2-yl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid (PubChem CID 122027508) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is 5-phenyl-4-[(2-propan-2-yl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-phenyl-4-[(2-propan-2-yl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid
PubChem CID122027508
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name5-phenyl-4-[(2-propan-2-yl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid
SMILESCC(C)C1CN(C(=O)NC(CCC(=O)O)Cc2ccccc2)CCCO1
InChIInChI=1S/C20H30N2O4/c1-15(2)18-14-22(11-6-12-26-18)20(25)21-17(9-10-19(23)24)13-16-7-4-3-5-8-16/h3-5,7-8,15,17-18H,6,9-14H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyCMWVXASTCNYSDP-UHFFFAOYSA-N
XLogP2.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-phenyl-4-[(2-propan-2-yl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid with MolForge

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Related Compounds

4-[[4-(oxolan-2-yl)piperidine-1-carbonyl]amino]-5-phenylpentanoic acid
CID 122028037
5-phenyl-4-[(2-propylmorpholine-4-carbonyl)amino]pentanoic acid
CID 122028242
4-[(4-methylazepane-1-carbonyl)amino]-5-phenylpentanoic acid
CID 122027118
4-[[2-(2-methoxy-2-oxoethyl)morpholine-4-carbonyl]amino]-5-phenylpentanoic acid
CID 122027734
4-[(3-methylpyrrolidine-1-carbonyl)amino]-5-phenylpentanoic acid
CID 120728792
5-phenyl-4-[(2-phenylmorpholine-4-carbonyl)amino]pentanoic acid
CID 122027308
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
5-phenyl-4-[(2,2,6,6-tetramethylmorpholine-4-carbonyl)amino]pentanoic acid
CID 122028048
4-[[3-ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]-5-phenylpentanoic acid
CID 122028070
4-[(4,4-difluoro-3-methylpiperidine-1-carbonyl)amino]-5-phenylpentanoic acid
CID 122027602
4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)-5-phenylpentanoic acid
CID 122027205

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-4-[(2-propan-2-yl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid?
The IUPAC name of 5-phenyl-4-[(2-propan-2-yl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid (CID 122027508) is 5-phenyl-4-[(2-propan-2-yl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 5-phenyl-4-[(2-propan-2-yl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid?
The canonical SMILES for 5-phenyl-4-[(2-propan-2-yl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid is CC(C)C1CN(C(=O)NC(CCC(=O)O)Cc2ccccc2)CCCO1.
What is the InChIKey of 5-phenyl-4-[(2-propan-2-yl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid?
The InChIKey is CMWVXASTCNYSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-15(2)18-14-22(11-6-12-26-18)20(25)21-17(9-10-19(23)24)13-16-7-4-3-5-8-16/h3-5,7-8,15,17-18H,6,9-14H2,1-2H3,(H,21,25)(H,23,24).
What are the key properties of 5-phenyl-4-[(2-propan-2-yl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid?
5-phenyl-4-[(2-propan-2-yl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid has a molecular weight of 362.47 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-4-[(2-propan-2-yl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 122027508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).