4-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]-3-methylbutanoic acid

C15H20ClNO5 — CID 120689709

IUPAC4-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]-3-methylbutanoic acid
SMILESCOCCOc1ccc(Cl)cc1C(=O)NCC(C)CC(=O)O
InChIInChI=1S/C15H20ClNO5/c1-10(7-14(18)19)9-17-15(20)12-8-11(16)3-4-13(12)22-6-5-21-2/h3-4,8,10H,5-7,9H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyCMVUQCUMSFMHJU-UHFFFAOYSA-N
MW329.78 g/mol
LogP2.21
Rot. Bonds9

About 4-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]-3-methylbutanoic acid

4-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]-3-methylbutanoic acid (PubChem CID 120689709) has the molecular formula C15H20ClNO5 and a molecular weight of 329.78 g/mol. Its IUPAC name is 4-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]-3-methylbutanoic acid
PubChem CID120689709
Molecular FormulaC15H20ClNO5
Molecular Weight329.78 g/mol
Exact Mass329.10
IUPAC Name4-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]-3-methylbutanoic acid
SMILESCOCCOc1ccc(Cl)cc1C(=O)NCC(C)CC(=O)O
InChIInChI=1S/C15H20ClNO5/c1-10(7-14(18)19)9-17-15(20)12-8-11(16)3-4-13(12)22-6-5-21-2/h3-4,8,10H,5-7,9H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyCMVUQCUMSFMHJU-UHFFFAOYSA-N
XLogP2.21
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-chloro-2-methylbenzoyl)amino]-3-methylbutanoic acid
CID 82883425
N-(3-amino-2-methylpropyl)-5-chloro-2-propoxybenzamide;hydrochloride
CID 119996312
4-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
CID 81063117
5-chloro-N-(4-hydroxy-2-methylbutyl)-2-methoxybenzamide
CID 66109284
5-chloro-N-(4-chloro-2-methylbutyl)-2-methoxybenzamide
CID 114306224
N-(3-aminopropyl)-5-chloro-2-(2-methoxyethoxy)benzamide;hydrochloride
CID 119405795
[3-[(5-chloro-2-phenylmethoxybenzoyl)amino]-2-methylpropyl]-dimethylazanium
CID 84838759
(2S)-2-amino-3-[4-[2-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]ethyl]phenyl]propanoic acid
CID 70592948
1-methoxyethyl 5-chloro-2-(2-methoxyethoxy)benzoate
CID 69018130
5-chloro-2-(4-methoxybutoxy)benzoic acid
CID 104646799
1-[5-chloro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanone
CID 104563243
4-[(5-chloro-2-propoxybenzoyl)amino]butanoic acid
CID 119170646

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 4-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]-3-methylbutanoic acid (CID 120689709) is 4-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]-3-methylbutanoic acid is COCCOc1ccc(Cl)cc1C(=O)NCC(C)CC(=O)O.
What is the InChIKey of 4-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]-3-methylbutanoic acid?
The InChIKey is CMVUQCUMSFMHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO5/c1-10(7-14(18)19)9-17-15(20)12-8-11(16)3-4-13(12)22-6-5-21-2/h3-4,8,10H,5-7,9H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 4-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]-3-methylbutanoic acid?
4-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]-3-methylbutanoic acid has a molecular weight of 329.78 g/mol, XLogP of 2.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 120689709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).