(2S)-2-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid

C22H37NO7 — CID 18646003

IUPAC(2S)-2-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid
SMILESCCOC(=O)C1CCC(NC(=O)C2(C[C@@H](COCCOC)C(=O)O)CCCC2)CC1
InChIInChI=1S/C22H37NO7/c1-3-30-20(26)16-6-8-18(9-7-16)23-21(27)22(10-4-5-11-22)14-17(19(24)25)15-29-13-12-28-2/h16-18H,3-15H2,1-2H3,(H,23,27)(H,24,25)/t16?,17-,18?/m0/s1
InChIKeyMQXCSAFYCZDKPC-ADKAHSJRSA-N
MW427.54 g/mol
LogP2.54
Rot. Bonds12

About (2S)-2-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid

(2S)-2-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid (PubChem CID 18646003) has the molecular formula C22H37NO7 and a molecular weight of 427.54 g/mol. Its IUPAC name is (2S)-2-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid
PubChem CID18646003
Molecular FormulaC22H37NO7
Molecular Weight427.54 g/mol
Exact Mass427.26
IUPAC Name(2S)-2-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid
SMILESCCOC(=O)C1CCC(NC(=O)C2(C[C@@H](COCCOC)C(=O)O)CCCC2)CC1
InChIInChI=1S/C22H37NO7/c1-3-30-20(26)16-6-8-18(9-7-16)23-21(27)22(10-4-5-11-22)14-17(19(24)25)15-29-13-12-28-2/h16-18H,3-15H2,1-2H3,(H,23,27)(H,24,25)/t16?,17-,18?/m0/s1
InChIKeyMQXCSAFYCZDKPC-ADKAHSJRSA-N
XLogP2.54
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Candoxatrilat
CID 443380
cis-2-((1-((4-(Dimethylcarbamoyl)cyclohexyl)carbamoyl)cyclopentyl)methyl)pentanoic acid
CID 11682380
cis-2-((1-((4-Carbamoylcyclohexyl)carbamoyl)cyclopentyl)methyl)pentanoic acid
CID 11515875
4-((2-Carboxy-3-(2-methoxyethoxy)propyl)-1-cyclopentanecarbonylamino)-1-cyclohexanecarboxylic acid
CID 123697
4-[[1-[(3S)-3-carboxy-4-(methoxymethoxy)butyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid
CID 166585
(2S)-2-[[1-[[(1R,3R,4S)-3-butyl-4-oxalocyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid
CID 16718971
2-[[1-[(3-Ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-6-hydroxyhexanoic acid
CID 19775776
4-[[1-(2-Carboxypentyl)cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid
CID 19775778
2-[[1-[(4-Ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid
CID 19775782
2-(4-Aminobutyl)-3-{1-[(cis-4-carboxy-cyclohexyl)carbamoyl]cyclopentyl}propanoic acid
CID 19775801
2-[[1-[(3-Ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid
CID 19775804
2-(4-Acetamidobutyl)-3-{1-[(cis-4-carboxy-cyclohexyl)carbamoyl]cyclopentyl}propanoic acid
CID 19775807

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid?
The IUPAC name of (2S)-2-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid (CID 18646003) is (2S)-2-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid.
What is the SMILES notation for (2S)-2-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid?
The canonical SMILES for (2S)-2-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid is CCOC(=O)C1CCC(NC(=O)C2(C[C@@H](COCCOC)C(=O)O)CCCC2)CC1.
What is the InChIKey of (2S)-2-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid?
The InChIKey is MQXCSAFYCZDKPC-ADKAHSJRSA-N. The full InChI is InChI=1S/C22H37NO7/c1-3-30-20(26)16-6-8-18(9-7-16)23-21(27)22(10-4-5-11-22)14-17(19(24)25)15-29-13-12-28-2/h16-18H,3-15H2,1-2H3,(H,23,27)(H,24,25)/t16?,17-,18?/m0/s1.
What are the key properties of (2S)-2-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid?
(2S)-2-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid has a molecular weight of 427.54 g/mol, XLogP of 2.54, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid is sourced from PubChem (CID 18646003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).