3-[4-[[methyl(3-methylbutyl)carbamoyl]amino]phenyl]prop-2-enoic acid

C16H22N2O3 — CID 76903971

IUPAC3-[4-[[methyl(3-methylbutyl)carbamoyl]amino]phenyl]prop-2-enoic acid
SMILESCC(C)CCN(C)C(=O)Nc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C16H22N2O3/c1-12(2)10-11-18(3)16(21)17-14-7-4-13(5-8-14)6-9-15(19)20/h4-9,12H,10-11H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyRSKKZZPYZDUJLW-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.29
Rot. Bonds6

About 3-[4-[[methyl(3-methylbutyl)carbamoyl]amino]phenyl]prop-2-enoic acid

3-[4-[[methyl(3-methylbutyl)carbamoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 76903971) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[4-[[methyl(3-methylbutyl)carbamoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[methyl(3-methylbutyl)carbamoyl]amino]phenyl]prop-2-enoic acid
PubChem CID76903971
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[4-[[methyl(3-methylbutyl)carbamoyl]amino]phenyl]prop-2-enoic acid
SMILESCC(C)CCN(C)C(=O)Nc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C16H22N2O3/c1-12(2)10-11-18(3)16(21)17-14-7-4-13(5-8-14)6-9-15(19)20/h4-9,12H,10-11H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyRSKKZZPYZDUJLW-UHFFFAOYSA-N
XLogP3.29
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]phenyl]prop-2-enoic acid
CID 77016644
3-[4-[[cyclobutylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid
CID 76950847
3-[4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid
CID 61202884
2-methyl-5-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid
CID 63653370
(E)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]prop-2-enoic acid
CID 104903835
(E)-3-[4-(propan-2-ylamino)phenyl]prop-2-enoic acid
CID 58866210
3-[4-(hexan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
CID 76937016
ethyl (Z)-3-[4-[[butyl(methyl)carbamoyl]amino]phenyl]prop-2-enoate
CID 97433430
(E)-3-[4-[3-(ethylamino)butanoylamino]phenyl]prop-2-enoic acid
CID 115342286
3-[4-(carbamoylamino)phenyl]prop-2-enoic acid
CID 54391419
3-(4-ethylphenyl)-1-(3-hydroxybutyl)-1-methylurea
CID 111578837
(E)-3-[2-[methyl(3-methylbutyl)amino]pyrimidin-5-yl]prop-2-enoic acid
CID 113388412

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[methyl(3-methylbutyl)carbamoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[methyl(3-methylbutyl)carbamoyl]amino]phenyl]prop-2-enoic acid (CID 76903971) is 3-[4-[[methyl(3-methylbutyl)carbamoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[methyl(3-methylbutyl)carbamoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[methyl(3-methylbutyl)carbamoyl]amino]phenyl]prop-2-enoic acid is CC(C)CCN(C)C(=O)Nc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[[methyl(3-methylbutyl)carbamoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is RSKKZZPYZDUJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12(2)10-11-18(3)16(21)17-14-7-4-13(5-8-14)6-9-15(19)20/h4-9,12H,10-11H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 3-[4-[[methyl(3-methylbutyl)carbamoyl]amino]phenyl]prop-2-enoic acid?
3-[4-[[methyl(3-methylbutyl)carbamoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 290.36 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[methyl(3-methylbutyl)carbamoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76903971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).