2-[(3-butoxycarbonylphenyl)methyl-[2-(2-chloro-4-hydroxy-N-methylanilino)acetyl]amino]acetic acid

C23H27ClN2O6 — CID 89451814

IUPAC2-[(3-butoxycarbonylphenyl)methyl-[2-(2-chloro-4-hydroxy-N-methylanilino)acetyl]amino]acetic acid
SMILESCCCCOC(=O)c1cccc(CN(CC(=O)O)C(=O)CN(C)c2ccc(O)cc2Cl)c1
InChIInChI=1S/C23H27ClN2O6/c1-3-4-10-32-23(31)17-7-5-6-16(11-17)13-26(15-22(29)30)21(28)14-25(2)20-9-8-18(27)12-19(20)24/h5-9,11-12,27H,3-4,10,13-15H2,1-2H3,(H,29,30)
InChIKeyCFAHMLXDQDHJRS-UHFFFAOYSA-N
MW462.93 g/mol
LogP3.55
Rot. Bonds11

About 2-[(3-butoxycarbonylphenyl)methyl-[2-(2-chloro-4-hydroxy-N-methylanilino)acetyl]amino]acetic acid

2-[(3-butoxycarbonylphenyl)methyl-[2-(2-chloro-4-hydroxy-N-methylanilino)acetyl]amino]acetic acid (PubChem CID 89451814) has the molecular formula C23H27ClN2O6 and a molecular weight of 462.93 g/mol. Its IUPAC name is 2-[(3-butoxycarbonylphenyl)methyl-[2-(2-chloro-4-hydroxy-N-methylanilino)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3-butoxycarbonylphenyl)methyl-[2-(2-chloro-4-hydroxy-N-methylanilino)acetyl]amino]acetic acid
PubChem CID89451814
Molecular FormulaC23H27ClN2O6
Molecular Weight462.93 g/mol
Exact Mass462.16
IUPAC Name2-[(3-butoxycarbonylphenyl)methyl-[2-(2-chloro-4-hydroxy-N-methylanilino)acetyl]amino]acetic acid
SMILESCCCCOC(=O)c1cccc(CN(CC(=O)O)C(=O)CN(C)c2ccc(O)cc2Cl)c1
InChIInChI=1S/C23H27ClN2O6/c1-3-4-10-32-23(31)17-7-5-6-16(11-17)13-26(15-22(29)30)21(28)14-25(2)20-9-8-18(27)12-19(20)24/h5-9,11-12,27H,3-4,10,13-15H2,1-2H3,(H,29,30)
InChIKeyCFAHMLXDQDHJRS-UHFFFAOYSA-N
XLogP3.55
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(3-butoxycarbonylphenyl)methyl-[2-(2-chloro-4-hydroxy-N-methylanilino)acetyl]amino]acetic acid with MolForge

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Related Compounds

butyl 3-[3-[(2-butoxy-2-oxoethyl)-[(2-chloro-4-hydroxyphenyl)methyl]amino]-3-oxopropyl]benzoate
CID 89451943
methyl 3-[(4-hydroxy-N,2-dimethylanilino)methyl]benzoate
CID 66704186
ethyl 3-chloro-5-[(3-dodecoxycarbonylphenyl)methyl]-2-hydroxybenzoate
CID 20670705
3-phenylpropyl 3-hydroxybenzoate
CID 16641326
ethyl 3-[(dimethylamino)methyl]benzoate
CID 118181907
butyl 3-(2-amino-2-sulfanylideneethyl)benzoate
CID 82179722
2-[(2-butoxyacetyl)-[(4-chlorophenyl)methyl]amino]acetic acid
CID 119193563
hexyl 3-(aminomethyl)benzoate
CID 61302496
(111C)butyl benzoate
CID 11994383
2-[(5-butoxycarbonylthiophen-3-yl)methyl-(6-hydroxynaphthalene-1-carbonyl)amino]acetic acid
CID 118671111
butyl 3-carbamoylbenzoate
CID 112725414
butyl 4-(diethylamino)-3-methylbenzoate
CID 174733278

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butoxycarbonylphenyl)methyl-[2-(2-chloro-4-hydroxy-N-methylanilino)acetyl]amino]acetic acid?
The IUPAC name of 2-[(3-butoxycarbonylphenyl)methyl-[2-(2-chloro-4-hydroxy-N-methylanilino)acetyl]amino]acetic acid (CID 89451814) is 2-[(3-butoxycarbonylphenyl)methyl-[2-(2-chloro-4-hydroxy-N-methylanilino)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[(3-butoxycarbonylphenyl)methyl-[2-(2-chloro-4-hydroxy-N-methylanilino)acetyl]amino]acetic acid?
The canonical SMILES for 2-[(3-butoxycarbonylphenyl)methyl-[2-(2-chloro-4-hydroxy-N-methylanilino)acetyl]amino]acetic acid is CCCCOC(=O)c1cccc(CN(CC(=O)O)C(=O)CN(C)c2ccc(O)cc2Cl)c1.
What is the InChIKey of 2-[(3-butoxycarbonylphenyl)methyl-[2-(2-chloro-4-hydroxy-N-methylanilino)acetyl]amino]acetic acid?
The InChIKey is CFAHMLXDQDHJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O6/c1-3-4-10-32-23(31)17-7-5-6-16(11-17)13-26(15-22(29)30)21(28)14-25(2)20-9-8-18(27)12-19(20)24/h5-9,11-12,27H,3-4,10,13-15H2,1-2H3,(H,29,30).
What are the key properties of 2-[(3-butoxycarbonylphenyl)methyl-[2-(2-chloro-4-hydroxy-N-methylanilino)acetyl]amino]acetic acid?
2-[(3-butoxycarbonylphenyl)methyl-[2-(2-chloro-4-hydroxy-N-methylanilino)acetyl]amino]acetic acid has a molecular weight of 462.93 g/mol, XLogP of 3.55, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butoxycarbonylphenyl)methyl-[2-(2-chloro-4-hydroxy-N-methylanilino)acetyl]amino]acetic acid is sourced from PubChem (CID 89451814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).