3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-3-methylphenyl]prop-2-enoic acid

C16H22N2O3 — CID 76936163

IUPAC3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-3-methylphenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1N(CC(N)=O)CC(C)C
InChIInChI=1S/C16H22N2O3/c1-11(2)9-18(10-15(17)19)14-6-4-13(8-12(14)3)5-7-16(20)21/h4-8,11H,9-10H2,1-3H3,(H2,17,19)(H,20,21)
InChIKeyVTSDKGZRMZECHK-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.04
Rot. Bonds7

About 3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-3-methylphenyl]prop-2-enoic acid

3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-3-methylphenyl]prop-2-enoic acid (PubChem CID 76936163) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-3-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-3-methylphenyl]prop-2-enoic acid
PubChem CID76936163
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-3-methylphenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1N(CC(N)=O)CC(C)C
InChIInChI=1S/C16H22N2O3/c1-11(2)9-18(10-15(17)19)14-6-4-13(8-12(14)3)5-7-16(20)21/h4-8,11H,9-10H2,1-3H3,(H2,17,19)(H,20,21)
InChIKeyVTSDKGZRMZECHK-UHFFFAOYSA-N
XLogP2.04
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]phenyl]prop-2-enoic acid
CID 76912201
(E)-3-[4-[bis(2-methylpropyl)amino]-3-chlorophenyl]prop-2-enoic acid
CID 81151940
3-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76998002
3-[4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-3-methylphenyl]prop-2-enoic acid
CID 76936219
3-[4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76912189
(E)-3-[4-[(2-amino-2-oxoethyl)-ethylamino]-3-nitrophenyl]prop-2-enoic acid
CID 103103312
2-[4-[(cyclopropylamino)methyl]-2-methyl-N-(2-methylpropyl)anilino]acetamide
CID 62124929
3-amino-4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]benzoic acid
CID 55003908
3-[3-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid
CID 76910322
4-[ethyl(2-methylpropyl)amino]-3-methylbenzaldehyde
CID 62122123
(E)-3-[3-[1-(dimethylamino)propan-2-ylcarbamoyl]-4-methylphenyl]prop-2-enoic acid
CID 82940753
(E)-3-[4-[[(2-amino-2-oxoethyl)-methylamino]methyl]phenyl]prop-2-enoic acid
CID 94233067

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-3-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-3-methylphenyl]prop-2-enoic acid (CID 76936163) is 3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-3-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-3-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-3-methylphenyl]prop-2-enoic acid is Cc1cc(C=CC(=O)O)ccc1N(CC(N)=O)CC(C)C.
What is the InChIKey of 3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-3-methylphenyl]prop-2-enoic acid?
The InChIKey is VTSDKGZRMZECHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11(2)9-18(10-15(17)19)14-6-4-13(8-12(14)3)5-7-16(20)21/h4-8,11H,9-10H2,1-3H3,(H2,17,19)(H,20,21).
What are the key properties of 3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-3-methylphenyl]prop-2-enoic acid?
3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-3-methylphenyl]prop-2-enoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-3-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 76936163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).