4-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]butanoic acid

C18H25NO4 — CID 138963735

IUPAC4-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]butanoic acid
SMILESCC(C)(C)OC(=O)N(C/C=C/c1ccccc1)CCCC(=O)O
InChIInChI=1S/C18H25NO4/c1-18(2,3)23-17(22)19(14-8-12-16(20)21)13-7-11-15-9-5-4-6-10-15/h4-7,9-11H,8,12-14H2,1-3H3,(H,20,21)/b11-7+
InChIKeyKUMPZGJPDZWXOU-YRNVUSSQSA-N
MW319.40 g/mol
LogP3.80
Rot. Bonds7

About 4-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]butanoic acid

4-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]butanoic acid (PubChem CID 138963735) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]butanoic acid
PubChem CID138963735
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name4-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]butanoic acid
SMILESCC(C)(C)OC(=O)N(C/C=C/c1ccccc1)CCCC(=O)O
InChIInChI=1S/C18H25NO4/c1-18(2,3)23-17(22)19(14-8-12-16(20)21)13-7-11-15-9-5-4-6-10-15/h4-7,9-11H,8,12-14H2,1-3H3,(H,20,21)/b11-7+
InChIKeyKUMPZGJPDZWXOU-YRNVUSSQSA-N
XLogP3.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 15666718
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 42656893
tert-butyl (Z)-2-(dibutylamino)-3-phenylprop-2-enoate
CID 170189050
tert-butyl N-benzyl-N-pent-4-enylcarbamate
CID 15840242
N,N-bis[(E)-3-phenylprop-2-enyl]benzamide
CID 139601549
tert-butyl N-(4-hydroxybutyl)-N-[(2E)-2-phenylmethoxyiminoethyl]carbamate
CID 10854366
3-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyridin-3-ylpropyl)amino]propanoic acid
CID 118973522
N-ethyl-2-(2-methoxyphenyl)-N-[(E)-3-phenylprop-2-enyl]acetamide
CID 46995618
tert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)carbamate
CID 167461030
(E)-5-phenylpent-4-enoic acid
CID 5370650

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]butanoic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]butanoic acid (CID 138963735) is 4-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]butanoic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]butanoic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]butanoic acid is CC(C)(C)OC(=O)N(C/C=C/c1ccccc1)CCCC(=O)O.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]butanoic acid?
The InChIKey is KUMPZGJPDZWXOU-YRNVUSSQSA-N. The full InChI is InChI=1S/C18H25NO4/c1-18(2,3)23-17(22)19(14-8-12-16(20)21)13-7-11-15-9-5-4-6-10-15/h4-7,9-11H,8,12-14H2,1-3H3,(H,20,21)/b11-7+.
What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]butanoic acid?
4-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]butanoic acid has a molecular weight of 319.40 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]butanoic acid is sourced from PubChem (CID 138963735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).