tert-butyl 2-acetamido-7-phenylmethoxyheptanoate

C20H31NO4 — CID 131871303

IUPACtert-butyl 2-acetamido-7-phenylmethoxyheptanoate
SMILESCC(=O)NC(CCCCCOCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO4/c1-16(22)21-18(19(23)25-20(2,3)4)13-9-6-10-14-24-15-17-11-7-5-8-12-17/h5,7-8,11-12,18H,6,9-10,13-15H2,1-4H3,(H,21,22)
InChIKeyONSCXRTYYFVKDG-UHFFFAOYSA-N
MW349.47 g/mol
LogP3.61
Rot. Bonds10

About tert-butyl 2-acetamido-7-phenylmethoxyheptanoate

tert-butyl 2-acetamido-7-phenylmethoxyheptanoate (PubChem CID 131871303) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is tert-butyl 2-acetamido-7-phenylmethoxyheptanoate.

Molecular Properties

Compound Nametert-butyl 2-acetamido-7-phenylmethoxyheptanoate
PubChem CID131871303
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Nametert-butyl 2-acetamido-7-phenylmethoxyheptanoate
SMILESCC(=O)NC(CCCCCOCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO4/c1-16(22)21-18(19(23)25-20(2,3)4)13-9-6-10-14-24-15-17-11-7-5-8-12-17/h5,7-8,11-12,18H,6,9-10,13-15H2,1-4H3,(H,21,22)
InChIKeyONSCXRTYYFVKDG-UHFFFAOYSA-N
XLogP3.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
CID 67690188
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
(2S)-2-acetamido-4-phenylmethoxybutanoic acid
CID 129322933
tert-butyl 2-(phenylmethoxycarbonylamino)-5-sulfanylpentanoate
CID 18957231
tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate
CID 85139690
benzyl (2S)-5-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23258206
tert-butyl (2R)-5-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 98008795
[[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino] benzoate
CID 169437028
tert-butyl 2-(4-phenylmethoxybutoxy)acetate
CID 176906340
tert-butyl (2S)-6-amino-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoate
CID 138375877
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-acetamido-7-phenylmethoxyheptanoate?
The IUPAC name of tert-butyl 2-acetamido-7-phenylmethoxyheptanoate (CID 131871303) is tert-butyl 2-acetamido-7-phenylmethoxyheptanoate.
What is the SMILES notation for tert-butyl 2-acetamido-7-phenylmethoxyheptanoate?
The canonical SMILES for tert-butyl 2-acetamido-7-phenylmethoxyheptanoate is CC(=O)NC(CCCCCOCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-acetamido-7-phenylmethoxyheptanoate?
The InChIKey is ONSCXRTYYFVKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4/c1-16(22)21-18(19(23)25-20(2,3)4)13-9-6-10-14-24-15-17-11-7-5-8-12-17/h5,7-8,11-12,18H,6,9-10,13-15H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl 2-acetamido-7-phenylmethoxyheptanoate?
tert-butyl 2-acetamido-7-phenylmethoxyheptanoate has a molecular weight of 349.47 g/mol, XLogP of 3.61, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-acetamido-7-phenylmethoxyheptanoate is sourced from PubChem (CID 131871303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).