2-[[(2-chlorophenyl)methyl-methylcarbamoyl]-prop-2-enylamino]acetic acid

C14H17ClN2O3 — CID 79276787

IUPAC2-[[(2-chlorophenyl)methyl-methylcarbamoyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)N(C)Cc1ccccc1Cl
InChIInChI=1S/C14H17ClN2O3/c1-3-8-17(10-13(18)19)14(20)16(2)9-11-6-4-5-7-12(11)15/h3-7H,1,8-10H2,2H3,(H,18,19)
InChIKeyICXOSPBBAFXHCO-UHFFFAOYSA-N
MW296.75 g/mol
LogP2.46
Rot. Bonds6

About 2-[[(2-chlorophenyl)methyl-methylcarbamoyl]-prop-2-enylamino]acetic acid

2-[[(2-chlorophenyl)methyl-methylcarbamoyl]-prop-2-enylamino]acetic acid (PubChem CID 79276787) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 2-[[(2-chlorophenyl)methyl-methylcarbamoyl]-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[[(2-chlorophenyl)methyl-methylcarbamoyl]-prop-2-enylamino]acetic acid
PubChem CID79276787
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name2-[[(2-chlorophenyl)methyl-methylcarbamoyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)N(C)Cc1ccccc1Cl
InChIInChI=1S/C14H17ClN2O3/c1-3-8-17(10-13(18)19)14(20)16(2)9-11-6-4-5-7-12(11)15/h3-7H,1,8-10H2,2H3,(H,18,19)
InChIKeyICXOSPBBAFXHCO-UHFFFAOYSA-N
XLogP2.46
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2-chlorophenyl)acetyl]-prop-2-enylamino]acetic acid
CID 79262056
2-[[(4-fluorophenyl)methyl-methylcarbamoyl]-prop-2-enylamino]acetic acid
CID 79276361
3-[[(2-chlorophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid
CID 61415066
3-[(2-chlorophenyl)methyl-prop-2-enylamino]propanoic acid
CID 82328005
2-[carboxymethyl-[(2-fluorophenyl)methyl-methylcarbamoyl]amino]acetic acid
CID 63645119
2-[(2-ethylphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid
CID 79285251
2-[(2-methylphenyl)methyl-prop-2-enylamino]acetic acid
CID 39243977
1-[(2-chlorophenyl)methyl]-1-methylurea
CID 60703173
2-[[methyl-[(2-methylphenyl)methyl]carbamoyl]-propylamino]acetic acid
CID 61412234
2-[(2-amino-2-oxoethyl)-[(2-chlorophenyl)methyl]amino]acetic acid
CID 107440102
3-[(2-chlorophenyl)methyl]-1,1-bis(prop-2-enyl)urea
CID 108897654
3-[(2-chlorophenyl)methyl-(2-methylprop-2-enyl)amino]propanoic acid
CID 82329777

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-chlorophenyl)methyl-methylcarbamoyl]-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[[(2-chlorophenyl)methyl-methylcarbamoyl]-prop-2-enylamino]acetic acid (CID 79276787) is 2-[[(2-chlorophenyl)methyl-methylcarbamoyl]-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[[(2-chlorophenyl)methyl-methylcarbamoyl]-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[[(2-chlorophenyl)methyl-methylcarbamoyl]-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)N(C)Cc1ccccc1Cl.
What is the InChIKey of 2-[[(2-chlorophenyl)methyl-methylcarbamoyl]-prop-2-enylamino]acetic acid?
The InChIKey is ICXOSPBBAFXHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-3-8-17(10-13(18)19)14(20)16(2)9-11-6-4-5-7-12(11)15/h3-7H,1,8-10H2,2H3,(H,18,19).
What are the key properties of 2-[[(2-chlorophenyl)methyl-methylcarbamoyl]-prop-2-enylamino]acetic acid?
2-[[(2-chlorophenyl)methyl-methylcarbamoyl]-prop-2-enylamino]acetic acid has a molecular weight of 296.75 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-chlorophenyl)methyl-methylcarbamoyl]-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79276787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).