(Z)-2-amino-3-[4-[(2-methylprop-2-enoylamino)methyl]anilino]prop-2-enoic acid

C14H17N3O3 — CID 142319964

IUPAC(Z)-2-amino-3-[4-[(2-methylprop-2-enoylamino)methyl]anilino]prop-2-enoic acid
SMILESC=C(C)C(=O)NCc1ccc(N/C=C(\N)C(=O)O)cc1
InChIInChI=1S/C14H17N3O3/c1-9(2)13(18)17-7-10-3-5-11(6-4-10)16-8-12(15)14(19)20/h3-6,8,16H,1,7,15H2,2H3,(H,17,18)(H,19,20)/b12-8-
InChIKeyRGAOUDYBAHFRDW-WQLSENKSSA-N
MW275.31 g/mol
LogP1.18
Rot. Bonds6

About (Z)-2-amino-3-[4-[(2-methylprop-2-enoylamino)methyl]anilino]prop-2-enoic acid

(Z)-2-amino-3-[4-[(2-methylprop-2-enoylamino)methyl]anilino]prop-2-enoic acid (PubChem CID 142319964) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is (Z)-2-amino-3-[4-[(2-methylprop-2-enoylamino)methyl]anilino]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-amino-3-[4-[(2-methylprop-2-enoylamino)methyl]anilino]prop-2-enoic acid
PubChem CID142319964
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name(Z)-2-amino-3-[4-[(2-methylprop-2-enoylamino)methyl]anilino]prop-2-enoic acid
SMILESC=C(C)C(=O)NCc1ccc(N/C=C(\N)C(=O)O)cc1
InChIInChI=1S/C14H17N3O3/c1-9(2)13(18)17-7-10-3-5-11(6-4-10)16-8-12(15)14(19)20/h3-6,8,16H,1,7,15H2,2H3,(H,17,18)(H,19,20)/b12-8-
InChIKeyRGAOUDYBAHFRDW-WQLSENKSSA-N
XLogP1.18
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-methylprop-2-enamide;hydrazine
CID 157480946
2-methyl-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide
CID 108933950
N-ethyl-4-[(2-methylprop-2-enoylamino)methyl]benzamide
CID 59903019
2-methyl-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide
CID 108933949
2-methyl-N-(thiophen-3-ylmethyl)prop-2-enamide
CID 59609658
ethyl 4-[[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108842116
N'-benzyloxamide
CID 561416
2-[(4-bromophenyl)methylamino]-2-oxoacetic acid;ethane
CID 145068790
(Z)-3-amino-N-benzyl-2-cyanobut-2-enamide
CID 91998931
N-[(4-acetamidophenyl)methyl]-4-aminobutanamide
CID 61260318
N,N'-bis[(4-methylphenyl)methyl]oxamide
CID 3116969
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108839814

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[4-[(2-methylprop-2-enoylamino)methyl]anilino]prop-2-enoic acid?
The IUPAC name of (Z)-2-amino-3-[4-[(2-methylprop-2-enoylamino)methyl]anilino]prop-2-enoic acid (CID 142319964) is (Z)-2-amino-3-[4-[(2-methylprop-2-enoylamino)methyl]anilino]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-amino-3-[4-[(2-methylprop-2-enoylamino)methyl]anilino]prop-2-enoic acid?
The canonical SMILES for (Z)-2-amino-3-[4-[(2-methylprop-2-enoylamino)methyl]anilino]prop-2-enoic acid is C=C(C)C(=O)NCc1ccc(N/C=C(\N)C(=O)O)cc1.
What is the InChIKey of (Z)-2-amino-3-[4-[(2-methylprop-2-enoylamino)methyl]anilino]prop-2-enoic acid?
The InChIKey is RGAOUDYBAHFRDW-WQLSENKSSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-9(2)13(18)17-7-10-3-5-11(6-4-10)16-8-12(15)14(19)20/h3-6,8,16H,1,7,15H2,2H3,(H,17,18)(H,19,20)/b12-8-.
What are the key properties of (Z)-2-amino-3-[4-[(2-methylprop-2-enoylamino)methyl]anilino]prop-2-enoic acid?
(Z)-2-amino-3-[4-[(2-methylprop-2-enoylamino)methyl]anilino]prop-2-enoic acid has a molecular weight of 275.31 g/mol, XLogP of 1.18, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[4-[(2-methylprop-2-enoylamino)methyl]anilino]prop-2-enoic acid is sourced from PubChem (CID 142319964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).