2-methylbut-3-en-2-yl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate

C18H27NO3 — CID 102467002

IUPAC2-methylbut-3-en-2-yl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
SMILESC=CC(C)(C)OC(=O)[C@@H](N)Cc1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C18H27NO3/c1-7-18(5,6)22-16(20)15(19)12-13-8-10-14(11-9-13)21-17(2,3)4/h7-11,15H,1,12,19H2,2-6H3/t15-/m0/s1
InChIKeyKIFYBONJCWBWDV-HNNXBMFYSA-N
MW305.42 g/mol
LogP3.24
Rot. Bonds6

About 2-methylbut-3-en-2-yl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate

2-methylbut-3-en-2-yl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (PubChem CID 102467002) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-methylbut-3-en-2-yl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate.

Molecular Properties

Compound Name2-methylbut-3-en-2-yl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
PubChem CID102467002
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name2-methylbut-3-en-2-yl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
SMILESC=CC(C)(C)OC(=O)[C@@H](N)Cc1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C18H27NO3/c1-7-18(5,6)22-16(20)15(19)12-13-8-10-14(11-9-13)21-17(2,3)4/h7-11,15H,1,12,19H2,2-6H3/t15-/m0/s1
InChIKeyKIFYBONJCWBWDV-HNNXBMFYSA-N
XLogP3.24
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-amino-3-(4-prop-2-enoxyphenyl)propanoate
CID 123981961
tert-butyl (2R)-2-amino-3-[4-(fluoromethoxy)phenyl]propanoate
CID 71164693
oxalic acid;prop-2-enyl (2S)-2-(hydroxyamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 46867573
2-methylbut-3-en-2-yl (2S)-2-aminobutanoate
CID 102467001
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
CID 54165475
ethyl 2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetate;hydrochloride
CID 131714055
2-aminopropan-2-yl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 139681701
tert-butyl 2-amino-3-(4-phenylphenyl)propanoate;hydrochloride
CID 141206452
(2S)-2-amino-3-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]propanoic acid
CID 175327393
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-amine;hydrochloride
CID 170889301
tert-butyl N-[(2R)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-N-(4-pyridin-4-ylphenyl)carbamate
CID 69081403
tert-butyl N-[(2S,3R)-3-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]hex-5-en-2-yl]carbamate
CID 58868039

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-en-2-yl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The IUPAC name of 2-methylbut-3-en-2-yl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (CID 102467002) is 2-methylbut-3-en-2-yl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate.
What is the SMILES notation for 2-methylbut-3-en-2-yl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The canonical SMILES for 2-methylbut-3-en-2-yl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate is C=CC(C)(C)OC(=O)[C@@H](N)Cc1ccc(OC(C)(C)C)cc1.
What is the InChIKey of 2-methylbut-3-en-2-yl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The InChIKey is KIFYBONJCWBWDV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-7-18(5,6)22-16(20)15(19)12-13-8-10-14(11-9-13)21-17(2,3)4/h7-11,15H,1,12,19H2,2-6H3/t15-/m0/s1.
What are the key properties of 2-methylbut-3-en-2-yl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
2-methylbut-3-en-2-yl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate has a molecular weight of 305.42 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-en-2-yl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate is sourced from PubChem (CID 102467002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).