4-[1-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-2-oxoethyl]benzoic acid

C18H18ClNO4 — CID 100951906

IUPAC4-[1-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-2-oxoethyl]benzoic acid
SMILESCOc1ccc(Cl)cc1[C@H](C)NC(C=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H18ClNO4/c1-11(15-9-14(19)7-8-17(15)24-2)20-16(10-21)12-3-5-13(6-4-12)18(22)23/h3-11,16,20H,1-2H3,(H,22,23)/t11-,16?/m0/s1
InChIKeyCUNZHJUJFVAGBV-CHPOKUKFSA-N
MW347.80 g/mol
LogP3.64
Rot. Bonds7

About 4-[1-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-2-oxoethyl]benzoic acid

4-[1-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-2-oxoethyl]benzoic acid (PubChem CID 100951906) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is 4-[1-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-2-oxoethyl]benzoic acid
PubChem CID100951906
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Name4-[1-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-2-oxoethyl]benzoic acid
SMILESCOc1ccc(Cl)cc1[C@H](C)NC(C=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H18ClNO4/c1-11(15-9-14(19)7-8-17(15)24-2)20-16(10-21)12-3-5-13(6-4-12)18(22)23/h3-11,16,20H,1-2H3,(H,22,23)/t11-,16?/m0/s1
InChIKeyCUNZHJUJFVAGBV-CHPOKUKFSA-N
XLogP3.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[1-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-2-oxoethyl]benzoic acid with MolForge

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Related Compounds

4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoic acid
CID 138505128
2-(5-chloro-2-methoxyphenyl)-2-methoxyacetaldehyde
CID 83835537
(E)-4-amino-4-(5-chloro-2-methoxyphenyl)but-2-enoic acid
CID 116940825
5-chloro-2-(2-methylpropoxy)benzaldehyde;4-[1-(methylamino)ethyl]benzoic acid
CID 143126009
4-[1-(3-bromo-4-methoxyphenyl)ethylamino]benzoic acid
CID 43774326
4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzoic acid
CID 43139175
4-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]benzoic acid
CID 4723343
2-amino-2-(5-chloro-2-methoxyphenyl)acetaldehyde;hydrochloride
CID 87888710
methyl (2S)-2-amino-2-(5-chloro-2-methoxyphenyl)acetate
CID 171215055
(2S)-1-[1-(5-chloro-2-methoxyphenyl)ethylamino]propan-2-ol
CID 103906405
N-[1-(5-chloro-2-methoxyphenyl)ethyl]-3-(methylamino)propanamide
CID 112515048
methyl 2-bromo-2-(5-chloro-2-methoxyphenyl)acetate
CID 82489876

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[1-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-2-oxoethyl]benzoic acid (CID 100951906) is 4-[1-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[1-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-2-oxoethyl]benzoic acid is COc1ccc(Cl)cc1[C@H](C)NC(C=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-2-oxoethyl]benzoic acid?
The InChIKey is CUNZHJUJFVAGBV-CHPOKUKFSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-11(15-9-14(19)7-8-17(15)24-2)20-16(10-21)12-3-5-13(6-4-12)18(22)23/h3-11,16,20H,1-2H3,(H,22,23)/t11-,16?/m0/s1.
What are the key properties of 4-[1-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-2-oxoethyl]benzoic acid?
4-[1-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-2-oxoethyl]benzoic acid has a molecular weight of 347.80 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 100951906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).