methyl 2-amino-4-(1,4-oxazepan-4-yl)-2-phenylbutanoate

C16H24N2O3 — CID 116693847

IUPACmethyl 2-amino-4-(1,4-oxazepan-4-yl)-2-phenylbutanoate
SMILESCOC(=O)C(N)(CCN1CCCOCC1)c1ccccc1
InChIInChI=1S/C16H24N2O3/c1-20-15(19)16(17,14-6-3-2-4-7-14)8-10-18-9-5-12-21-13-11-18/h2-4,6-7H,5,8-13,17H2,1H3
InChIKeyLDGNXSWBPFJBPG-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.13
Rot. Bonds5

About methyl 2-amino-4-(1,4-oxazepan-4-yl)-2-phenylbutanoate

methyl 2-amino-4-(1,4-oxazepan-4-yl)-2-phenylbutanoate (PubChem CID 116693847) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is methyl 2-amino-4-(1,4-oxazepan-4-yl)-2-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(1,4-oxazepan-4-yl)-2-phenylbutanoate
PubChem CID116693847
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Namemethyl 2-amino-4-(1,4-oxazepan-4-yl)-2-phenylbutanoate
SMILESCOC(=O)C(N)(CCN1CCCOCC1)c1ccccc1
InChIInChI=1S/C16H24N2O3/c1-20-15(19)16(17,14-6-3-2-4-7-14)8-10-18-9-5-12-21-13-11-18/h2-4,6-7H,5,8-13,17H2,1H3
InChIKeyLDGNXSWBPFJBPG-UHFFFAOYSA-N
XLogP1.13
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-amino-4-(2,5-dioxopyrrolidin-1-yl)-2-phenylbutanoate
CID 116694039
2-amino-4-(azocan-1-yl)-2-phenylbutanamide
CID 116693501
4-morpholin-4-yl-2,2-diphenylbutanamide
CID 24840208
ethyl 2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanoate
CID 62974765
2-ethyl-4-morpholin-4-yl-2-phenylbutanamide
CID 18114
2-amino-N-(4-morpholin-4-ylbutyl)-2-phenylpropanamide;dihydrochloride
CID 120595503
4-methyl-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-4-phenylpentanamide
CID 110353950
2-amino-4-(4-ethylpiperazin-1-yl)-2-phenylbutanamide
CID 116693503
benzyl (2R)-2-amino-2-methyl-4-(1,4-oxazepan-4-yl)-3-oxobutanoate
CID 176955961
methyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-2-phenylpropanoate
CID 115561548
ethyl 2-methyl-2-(methylamino)-4-(1,4-oxazepan-4-yl)butanoate
CID 62974767
N-(2-aminophenyl)-3-(1,4-oxazepan-4-yl)propanamide
CID 55151809

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(1,4-oxazepan-4-yl)-2-phenylbutanoate?
The IUPAC name of methyl 2-amino-4-(1,4-oxazepan-4-yl)-2-phenylbutanoate (CID 116693847) is methyl 2-amino-4-(1,4-oxazepan-4-yl)-2-phenylbutanoate.
What is the SMILES notation for methyl 2-amino-4-(1,4-oxazepan-4-yl)-2-phenylbutanoate?
The canonical SMILES for methyl 2-amino-4-(1,4-oxazepan-4-yl)-2-phenylbutanoate is COC(=O)C(N)(CCN1CCCOCC1)c1ccccc1.
What is the InChIKey of methyl 2-amino-4-(1,4-oxazepan-4-yl)-2-phenylbutanoate?
The InChIKey is LDGNXSWBPFJBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-20-15(19)16(17,14-6-3-2-4-7-14)8-10-18-9-5-12-21-13-11-18/h2-4,6-7H,5,8-13,17H2,1H3.
What are the key properties of methyl 2-amino-4-(1,4-oxazepan-4-yl)-2-phenylbutanoate?
methyl 2-amino-4-(1,4-oxazepan-4-yl)-2-phenylbutanoate has a molecular weight of 292.38 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(1,4-oxazepan-4-yl)-2-phenylbutanoate is sourced from PubChem (CID 116693847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).