2-(1,4-oxazepane-4-carbonylamino)-2-phenylacetic acid

C14H18N2O4 — CID 62968862

IUPAC2-(1,4-oxazepane-4-carbonylamino)-2-phenylacetic acid
SMILESO=C(O)C(NC(=O)N1CCCOCC1)c1ccccc1
InChIInChI=1S/C14H18N2O4/c17-13(18)12(11-5-2-1-3-6-11)15-14(19)16-7-4-9-20-10-8-16/h1-3,5-6,12H,4,7-10H2,(H,15,19)(H,17,18)
InChIKeyKOJWRTWGTPBCDH-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.24
Rot. Bonds3

About 2-(1,4-oxazepane-4-carbonylamino)-2-phenylacetic acid

2-(1,4-oxazepane-4-carbonylamino)-2-phenylacetic acid (PubChem CID 62968862) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-(1,4-oxazepane-4-carbonylamino)-2-phenylacetic acid.

Molecular Properties

Compound Name2-(1,4-oxazepane-4-carbonylamino)-2-phenylacetic acid
PubChem CID62968862
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-(1,4-oxazepane-4-carbonylamino)-2-phenylacetic acid
SMILESO=C(O)C(NC(=O)N1CCCOCC1)c1ccccc1
InChIInChI=1S/C14H18N2O4/c17-13(18)12(11-5-2-1-3-6-11)15-14(19)16-7-4-9-20-10-8-16/h1-3,5-6,12H,4,7-10H2,(H,15,19)(H,17,18)
InChIKeyKOJWRTWGTPBCDH-UHFFFAOYSA-N
XLogP1.24
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-phenyl-2-(1,4-thiazepane-4-carbonylamino)acetic acid
CID 104898970
(2R)-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid
CID 61193066
(2R)-2-[(2,2-dimethylmorpholine-4-carbonyl)amino]-2-phenylacetic acid
CID 61202574
N-[(1S)-2-methyl-1-phenylpropyl]morpholine-4-carboxamide
CID 34672149
methyl 2-phenyl-2-(pyrrolidine-1-carbonylamino)acetate
CID 79161746
(2S)-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid
CID 104899074
(2S)-2-[(3-methoxypiperidine-1-carbonyl)amino]-2-phenylacetic acid
CID 102962888
(2R)-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-2-phenylacetic acid
CID 79181328
3-amino-1-(1,4-oxazepan-4-yl)-2-phenylpropan-1-one
CID 55139401
2-[[2-oxo-3-(piperidine-1-carbonyl)imidazolidine-1-carbonyl]amino]-2-phenylacetic acid
CID 21453115
3,3-dimethyl-2-(1,4-oxazepane-4-carbonylamino)butanoic acid
CID 62967808
(2R)-2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-2-phenylacetic acid
CID 106315869

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-oxazepane-4-carbonylamino)-2-phenylacetic acid?
The IUPAC name of 2-(1,4-oxazepane-4-carbonylamino)-2-phenylacetic acid (CID 62968862) is 2-(1,4-oxazepane-4-carbonylamino)-2-phenylacetic acid.
What is the SMILES notation for 2-(1,4-oxazepane-4-carbonylamino)-2-phenylacetic acid?
The canonical SMILES for 2-(1,4-oxazepane-4-carbonylamino)-2-phenylacetic acid is O=C(O)C(NC(=O)N1CCCOCC1)c1ccccc1.
What is the InChIKey of 2-(1,4-oxazepane-4-carbonylamino)-2-phenylacetic acid?
The InChIKey is KOJWRTWGTPBCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c17-13(18)12(11-5-2-1-3-6-11)15-14(19)16-7-4-9-20-10-8-16/h1-3,5-6,12H,4,7-10H2,(H,15,19)(H,17,18).
What are the key properties of 2-(1,4-oxazepane-4-carbonylamino)-2-phenylacetic acid?
2-(1,4-oxazepane-4-carbonylamino)-2-phenylacetic acid has a molecular weight of 278.31 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-oxazepane-4-carbonylamino)-2-phenylacetic acid is sourced from PubChem (CID 62968862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).