(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoic acid

C16H21NO4 — CID 5365112

IUPAC(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoic acid
SMILESCC(C)(C)OC(=O)NC(/C=C/C(=O)O)Cc1ccccc1
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-13(9-10-14(18)19)11-12-7-5-4-6-8-12/h4-10,13H,11H2,1-3H3,(H,17,20)(H,18,19)/b10-9+
InChIKeyAAPMMQYSZDNRPM-MDZDMXLPSA-N
MW291.35 g/mol
LogP2.76
Rot. Bonds5

About (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoic acid

(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoic acid (PubChem CID 5365112) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoic acid
PubChem CID5365112
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoic acid
SMILESCC(C)(C)OC(=O)NC(/C=C/C(=O)O)Cc1ccccc1
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-13(9-10-14(18)19)11-12-7-5-4-6-8-12/h4-10,13H,11H2,1-3H3,(H,17,20)(H,18,19)/b10-9+
InChIKeyAAPMMQYSZDNRPM-MDZDMXLPSA-N
XLogP2.76
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 ≤ 52.76
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoic acid?
The IUPAC name of (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoic acid (CID 5365112) is (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoic acid.
What is the SMILES notation for (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoic acid?
The canonical SMILES for (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoic acid is CC(C)(C)OC(=O)NC(/C=C/C(=O)O)Cc1ccccc1.
What is the InChIKey of (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoic acid?
The InChIKey is AAPMMQYSZDNRPM-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-13(9-10-14(18)19)11-12-7-5-4-6-8-12/h4-10,13H,11H2,1-3H3,(H,17,20)(H,18,19)/b10-9+.
What are the key properties of (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoic acid?
(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoic acid is sourced from PubChem (CID 5365112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).