butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C18H27NO4 — CID 71223995

IUPACbutyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCCCCOC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO4/c1-5-6-12-22-16(20)15(13-14-10-8-7-9-11-14)19-17(21)23-18(2,3)4/h7-11,15H,5-6,12-13H2,1-4H3,(H,19,21)
InChIKeyNWMGKEQFPHNQCT-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.47
Rot. Bonds7

About butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 71223995) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namebutyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
PubChem CID71223995
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Namebutyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCCCCOC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO4/c1-5-6-12-22-16(20)15(13-14-10-8-7-9-11-14)19-17(21)23-18(2,3)4/h7-11,15H,5-6,12-13H2,1-4H3,(H,19,21)
InChIKeyNWMGKEQFPHNQCT-UHFFFAOYSA-N
XLogP3.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.47
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

3-hydroxypropyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 91976944
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
ethane;6-(4-methylphenoxy)hexyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 143732524
2-octyldecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 168741355
butyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 20836709
tert-butyl N-[(2S)-3-oxo-1-phenyloctan-2-yl]carbamate
CID 15858562
dodecyl 2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoate
CID 91719450
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
8-(4-phenylmethoxyphenoxy)octyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 16720424
nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate
CID 6423362
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoylamino]-3-phenylpropanoate
CID 164740978
tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-3-phenylpropanoate
CID 174175753

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 71223995) is butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is CCCCOC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The InChIKey is NWMGKEQFPHNQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-5-6-12-22-16(20)15(13-14-10-8-7-9-11-14)19-17(21)23-18(2,3)4/h7-11,15H,5-6,12-13H2,1-4H3,(H,19,21).
What are the key properties of butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 321.42 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 71223995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).