2-[[[1-(carboxymethyl)cyclopentanecarbonyl]amino]methyl]-3-(3,5-dichlorophenyl)propanoic acid

C18H21Cl2NO5 — CID 68747551

IUPAC2-[[[1-(carboxymethyl)cyclopentanecarbonyl]amino]methyl]-3-(3,5-dichlorophenyl)propanoic acid
SMILESO=C(O)CC1(C(=O)NCC(Cc2cc(Cl)cc(Cl)c2)C(=O)O)CCCC1
InChIInChI=1S/C18H21Cl2NO5/c19-13-6-11(7-14(20)8-13)5-12(16(24)25)10-21-17(26)18(9-15(22)23)3-1-2-4-18/h6-8,12H,1-5,9-10H2,(H,21,26)(H,22,23)(H,24,25)
InChIKeyUZJJEMBQSCUVKN-UHFFFAOYSA-N
MW402.27 g/mol
LogP3.39
Rot. Bonds8

About 2-[[[1-(carboxymethyl)cyclopentanecarbonyl]amino]methyl]-3-(3,5-dichlorophenyl)propanoic acid

2-[[[1-(carboxymethyl)cyclopentanecarbonyl]amino]methyl]-3-(3,5-dichlorophenyl)propanoic acid (PubChem CID 68747551) has the molecular formula C18H21Cl2NO5 and a molecular weight of 402.27 g/mol. Its IUPAC name is 2-[[[1-(carboxymethyl)cyclopentanecarbonyl]amino]methyl]-3-(3,5-dichlorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[[[1-(carboxymethyl)cyclopentanecarbonyl]amino]methyl]-3-(3,5-dichlorophenyl)propanoic acid
PubChem CID68747551
Molecular FormulaC18H21Cl2NO5
Molecular Weight402.27 g/mol
Exact Mass401.08
IUPAC Name2-[[[1-(carboxymethyl)cyclopentanecarbonyl]amino]methyl]-3-(3,5-dichlorophenyl)propanoic acid
SMILESO=C(O)CC1(C(=O)NCC(Cc2cc(Cl)cc(Cl)c2)C(=O)O)CCCC1
InChIInChI=1S/C18H21Cl2NO5/c19-13-6-11(7-14(20)8-13)5-12(16(24)25)10-21-17(26)18(9-15(22)23)3-1-2-4-18/h6-8,12H,1-5,9-10H2,(H,21,26)(H,22,23)(H,24,25)
InChIKeyUZJJEMBQSCUVKN-UHFFFAOYSA-N
XLogP3.39
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.27
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(1-ethylcyclobutanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119242901
2-[(4-methoxyphenyl)methyl]-3-[[1-(2-oxo-2-phenylmethoxyethyl)cyclopentanecarbonyl]amino]propanoic acid
CID 141332203
2-amino-3-(3,5-dichlorophenyl)propanoic acid;hydrochloride
CID 11380226
2-[[[1-(aminomethyl)cyclobutanecarbonyl]amino]methyl]butanoic acid
CID 115448625
(2S)-3-(3,5-dichlorophenyl)-2-methylpropanoic acid
CID 95001565
2-[[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]methyl]butanoic acid
CID 65219700
2-[[[2-(1-methoxycyclobutyl)acetyl]amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 120687757
(3S)-3-[[1-[(2R)-2-carboxy-4-methoxybutyl]cyclopentanecarbonyl]amino]-6-(4-chlorophenyl)hexanoic acid
CID 135746095
3-(3,5-dichlorophenyl)-2-(spiro[2.2]pentane-2-carbonylamino)propanoic acid
CID 122108245
(2S)-2-[(4-chlorophenyl)methyl]butanedioic acid
CID 911262
2-[[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid
CID 120533166
3-[[1-(4-chlorophenyl)sulfonylcyclopentanecarbonyl]amino]-2-methylpropanoic acid
CID 119237490

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(carboxymethyl)cyclopentanecarbonyl]amino]methyl]-3-(3,5-dichlorophenyl)propanoic acid?
The IUPAC name of 2-[[[1-(carboxymethyl)cyclopentanecarbonyl]amino]methyl]-3-(3,5-dichlorophenyl)propanoic acid (CID 68747551) is 2-[[[1-(carboxymethyl)cyclopentanecarbonyl]amino]methyl]-3-(3,5-dichlorophenyl)propanoic acid.
What is the SMILES notation for 2-[[[1-(carboxymethyl)cyclopentanecarbonyl]amino]methyl]-3-(3,5-dichlorophenyl)propanoic acid?
The canonical SMILES for 2-[[[1-(carboxymethyl)cyclopentanecarbonyl]amino]methyl]-3-(3,5-dichlorophenyl)propanoic acid is O=C(O)CC1(C(=O)NCC(Cc2cc(Cl)cc(Cl)c2)C(=O)O)CCCC1.
What is the InChIKey of 2-[[[1-(carboxymethyl)cyclopentanecarbonyl]amino]methyl]-3-(3,5-dichlorophenyl)propanoic acid?
The InChIKey is UZJJEMBQSCUVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2NO5/c19-13-6-11(7-14(20)8-13)5-12(16(24)25)10-21-17(26)18(9-15(22)23)3-1-2-4-18/h6-8,12H,1-5,9-10H2,(H,21,26)(H,22,23)(H,24,25).
What are the key properties of 2-[[[1-(carboxymethyl)cyclopentanecarbonyl]amino]methyl]-3-(3,5-dichlorophenyl)propanoic acid?
2-[[[1-(carboxymethyl)cyclopentanecarbonyl]amino]methyl]-3-(3,5-dichlorophenyl)propanoic acid has a molecular weight of 402.27 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(carboxymethyl)cyclopentanecarbonyl]amino]methyl]-3-(3,5-dichlorophenyl)propanoic acid is sourced from PubChem (CID 68747551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).