(E)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoic acid

C16H21NO4 — CID 22329418

IUPAC(E)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoic acid
SMILESCC(C)(C)C/C=C(/NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO4/c1-16(2,3)10-9-13(14(18)19)17-15(20)21-11-12-7-5-4-6-8-12/h4-9H,10-11H2,1-3H3,(H,17,20)(H,18,19)/b13-9+
InChIKeyVUSINVQRFBBLPY-UKTHLTGXSA-N
MW291.35 g/mol
LogP3.32
Rot. Bonds5

About (E)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoic acid

(E)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoic acid (PubChem CID 22329418) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (E)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoic acid.

Molecular Properties

Compound Name(E)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoic acid
PubChem CID22329418
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(E)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoic acid
SMILESCC(C)(C)C/C=C(/NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO4/c1-16(2,3)10-9-13(14(18)19)17-15(20)21-11-12-7-5-4-6-8-12/h4-9H,10-11H2,1-3H3,(H,17,20)(H,18,19)/b13-9+
InChIKeyVUSINVQRFBBLPY-UKTHLTGXSA-N
XLogP3.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate
CID 69433708
benzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate
CID 58214768
benzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate
CID 15663847
methyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate
CID 58818860
[(Z)-3-carboxy-3-(phenylmethoxycarbonylamino)prop-2-enyl]-(hydroxymethyl)-oxophosphanium
CID 71087261
benzyl N-[(E)-3-oxo-1-phenylbut-1-en-2-yl]carbamate
CID 24978272
benzyl N-[(Z)-1-phenylprop-1-enyl]carbamate
CID 44603837
benzyl N-(2,2-dimethylpropyl)carbamate
CID 10846637
benzyl N-[2-(tert-butylamino)-2-oxoacetyl]carbamate
CID 102231478
2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 4674477
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
2-[2-methyl-2-(phenylmethoxycarbonylamino)propylidene]propanedioic acid
CID 68666360

Frequently Asked Questions

What is the IUPAC name of (E)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoic acid?
The IUPAC name of (E)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoic acid (CID 22329418) is (E)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoic acid.
What is the SMILES notation for (E)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoic acid?
The canonical SMILES for (E)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoic acid is CC(C)(C)C/C=C(/NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (E)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoic acid?
The InChIKey is VUSINVQRFBBLPY-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2,3)10-9-13(14(18)19)17-15(20)21-11-12-7-5-4-6-8-12/h4-9H,10-11H2,1-3H3,(H,17,20)(H,18,19)/b13-9+.
What are the key properties of (E)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoic acid?
(E)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoic acid has a molecular weight of 291.35 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoic acid is sourced from PubChem (CID 22329418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).