(Z)-3-amino-2-[(2-chlorophenyl)methylamino]but-2-enoic acid

C11H13ClN2O2 — CID 143054332

IUPAC(Z)-3-amino-2-[(2-chlorophenyl)methylamino]but-2-enoic acid
SMILESC/C(N)=C(/NCc1ccccc1Cl)C(=O)O
InChIInChI=1S/C11H13ClN2O2/c1-7(13)10(11(15)16)14-6-8-4-2-3-5-9(8)12/h2-5,14H,6,13H2,1H3,(H,15,16)/b10-7-
InChIKeyDMFLLQVXPCQSES-YFHOEESVSA-N
MW240.69 g/mol
LogP1.70
Rot. Bonds4

About (Z)-3-amino-2-[(2-chlorophenyl)methylamino]but-2-enoic acid

(Z)-3-amino-2-[(2-chlorophenyl)methylamino]but-2-enoic acid (PubChem CID 143054332) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is (Z)-3-amino-2-[(2-chlorophenyl)methylamino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-amino-2-[(2-chlorophenyl)methylamino]but-2-enoic acid
PubChem CID143054332
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Name(Z)-3-amino-2-[(2-chlorophenyl)methylamino]but-2-enoic acid
SMILESC/C(N)=C(/NCc1ccccc1Cl)C(=O)O
InChIInChI=1S/C11H13ClN2O2/c1-7(13)10(11(15)16)14-6-8-4-2-3-5-9(8)12/h2-5,14H,6,13H2,1H3,(H,15,16)/b10-7-
InChIKeyDMFLLQVXPCQSES-YFHOEESVSA-N
XLogP1.70
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 51.70
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

2-amino-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide
CID 24706399
N-[(2-chlorophenyl)methyl]-4-oxopentanamide
CID 60636911
N-[(2-chlorophenyl)methyl]-3-methylbut-2-enamide
CID 51072646
N-benzyl-N'-[(2-chlorophenyl)methyl]propanediamide
CID 108945203
2-amino-N-[(2-chlorophenyl)methyl]-2-methylbutanamide
CID 79796852
(E)-N-[(2-chlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide
CID 134090198
3-[(2-chlorophenyl)methyl]-1,1-diphenylurea
CID 134110940
N-[(2-chlorophenyl)methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 44586596
1-[(2-chlorophenyl)methyl]-3-propan-2-ylurea
CID 23548600
N-[(2-chlorophenyl)methyl]-3-oxo-3-phenylpropanamide
CID 619799
2-(N-acetylanilino)-N-[(2-chlorophenyl)methyl]acetamide
CID 113167096
N-[(2-chlorophenyl)methyl]-4-ethylpiperidine-4-carboxamide
CID 63127175

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-[(2-chlorophenyl)methylamino]but-2-enoic acid?
The IUPAC name of (Z)-3-amino-2-[(2-chlorophenyl)methylamino]but-2-enoic acid (CID 143054332) is (Z)-3-amino-2-[(2-chlorophenyl)methylamino]but-2-enoic acid.
What is the SMILES notation for (Z)-3-amino-2-[(2-chlorophenyl)methylamino]but-2-enoic acid?
The canonical SMILES for (Z)-3-amino-2-[(2-chlorophenyl)methylamino]but-2-enoic acid is C/C(N)=C(/NCc1ccccc1Cl)C(=O)O.
What is the InChIKey of (Z)-3-amino-2-[(2-chlorophenyl)methylamino]but-2-enoic acid?
The InChIKey is DMFLLQVXPCQSES-YFHOEESVSA-N. The full InChI is InChI=1S/C11H13ClN2O2/c1-7(13)10(11(15)16)14-6-8-4-2-3-5-9(8)12/h2-5,14H,6,13H2,1H3,(H,15,16)/b10-7-.
What are the key properties of (Z)-3-amino-2-[(2-chlorophenyl)methylamino]but-2-enoic acid?
(Z)-3-amino-2-[(2-chlorophenyl)methylamino]but-2-enoic acid has a molecular weight of 240.69 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-[(2-chlorophenyl)methylamino]but-2-enoic acid is sourced from PubChem (CID 143054332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).