(Z)-4-[4-(carboxymethyl)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid

C14H15NO5 — CID 82036832

IUPAC(Z)-4-[4-(carboxymethyl)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C14H15NO5/c1-8(9(2)14(19)20)13(18)15-11-5-3-10(4-6-11)7-12(16)17/h3-6H,7H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/b9-8-
InChIKeyVQJJHLBWANIXGO-HJWRWDBZSA-N
MW277.28 g/mol
LogP1.67
Rot. Bonds5

About (Z)-4-[4-(carboxymethyl)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid

(Z)-4-[4-(carboxymethyl)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 82036832) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is (Z)-4-[4-(carboxymethyl)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[4-(carboxymethyl)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID82036832
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name(Z)-4-[4-(carboxymethyl)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C14H15NO5/c1-8(9(2)14(19)20)13(18)15-11-5-3-10(4-6-11)7-12(16)17/h3-6H,7H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/b9-8-
InChIKeyVQJJHLBWANIXGO-HJWRWDBZSA-N
XLogP1.67
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-butan-2-ylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993029
2-[4-(phenylcarbamoylamino)phenyl]acetic acid
CID 564698
2-[4-(2-methylprop-1-enylcarbamoylamino)phenyl]acetic acid
CID 108909914
4-[[4-(carboxymethyl)phenyl]carbamoylamino]benzoic acid
CID 127562090
2-[4-[(4-butylphenyl)carbamothioylamino]phenyl]acetic acid
CID 19649094
(Z)-4-[(1-ethyl-6-oxo-3-pyridinyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55169258
2-[4-[(2-methoxy-2-methylpropanoyl)amino]phenyl]acetic acid
CID 113424569
4-(4-ethyl-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992988
(Z)-2,3-dimethyl-4-[4-(4-methylpiperazin-1-yl)anilino]-4-oxobut-2-enoic acid
CID 39201040
4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid
CID 53395773
5-[4-(carboxymethyl)anilino]-5-oxopentanoic acid
CID 756962
2-[4-(2-methylpropylcarbamoylamino)phenyl]acetic acid
CID 61188287

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-(carboxymethyl)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[4-(carboxymethyl)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 82036832) is (Z)-4-[4-(carboxymethyl)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[4-(carboxymethyl)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[4-(carboxymethyl)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid is C/C(C(=O)O)=C(\C)C(=O)Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of (Z)-4-[4-(carboxymethyl)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is VQJJHLBWANIXGO-HJWRWDBZSA-N. The full InChI is InChI=1S/C14H15NO5/c1-8(9(2)14(19)20)13(18)15-11-5-3-10(4-6-11)7-12(16)17/h3-6H,7H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/b9-8-.
What are the key properties of (Z)-4-[4-(carboxymethyl)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid?
(Z)-4-[4-(carboxymethyl)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 277.28 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-(carboxymethyl)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 82036832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).