(2S)-2-[[4-(4-methylpentyl)cyclohexanecarbonyl]amino]pentanedioic acid

C18H31NO5 — CID 22812711

IUPAC(2S)-2-[[4-(4-methylpentyl)cyclohexanecarbonyl]amino]pentanedioic acid
SMILESCC(C)CCCC1CCC(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC1
InChIInChI=1S/C18H31NO5/c1-12(2)4-3-5-13-6-8-14(9-7-13)17(22)19-15(18(23)24)10-11-16(20)21/h12-15H,3-11H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/t13?,14?,15-/m0/s1
InChIKeyNWZVVKIBWRLNQU-NRXISQOPSA-N
MW341.45 g/mol
LogP3.05
Rot. Bonds10

About (2S)-2-[[4-(4-methylpentyl)cyclohexanecarbonyl]amino]pentanedioic acid

(2S)-2-[[4-(4-methylpentyl)cyclohexanecarbonyl]amino]pentanedioic acid (PubChem CID 22812711) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is (2S)-2-[[4-(4-methylpentyl)cyclohexanecarbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(4-methylpentyl)cyclohexanecarbonyl]amino]pentanedioic acid
PubChem CID22812711
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Name(2S)-2-[[4-(4-methylpentyl)cyclohexanecarbonyl]amino]pentanedioic acid
SMILESCC(C)CCCC1CCC(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC1
InChIInChI=1S/C18H31NO5/c1-12(2)4-3-5-13-6-8-14(9-7-13)17(22)19-15(18(23)24)10-11-16(20)21/h12-15H,3-11H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/t13?,14?,15-/m0/s1
InChIKeyNWZVVKIBWRLNQU-NRXISQOPSA-N
XLogP3.05
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-butylcyclohexanecarbonyl)amino]pentanoic acid
CID 107563614
2-(cyclobutanecarbonylamino)pentanedioic acid
CID 60657073
2-[(4-heptylcyclohexanecarbonyl)amino]-4-methylpentanoic acid
CID 126843797
2-[(4-butylcyclohexanecarbonyl)amino]-4-ethylsulfanylbutanoic acid
CID 108744479
(2R)-2-[(3-aminocyclopentanecarbonyl)amino]hexanedioic acid
CID 107835514
(2R)-2-(cyclooctanecarbonylamino)hexanedioic acid
CID 107831603
5-[[4-carboxy-1-[[4-carboxy-1-(4-carboxybutan-2-ylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-[[4-[(3,3-dimethylbutanoylamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid
CID 130355035
20-[[4-[[1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
CID 170095541
22-[4-[[(1S)-1-carboxyethyl]carbamoyl]cyclohexyl]-20-oxodocosanoic acid
CID 157072693
(2S)-2-(cyclopropanecarbonylamino)-5-ethoxy-5-oxopentanoic acid
CID 107039185
(2S)-2-(cyclopropanecarbonylamino)-5-(2-methylpropanoylamino)pentanoic acid
CID 54274989
2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 79526964

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-methylpentyl)cyclohexanecarbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-(4-methylpentyl)cyclohexanecarbonyl]amino]pentanedioic acid (CID 22812711) is (2S)-2-[[4-(4-methylpentyl)cyclohexanecarbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-(4-methylpentyl)cyclohexanecarbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-(4-methylpentyl)cyclohexanecarbonyl]amino]pentanedioic acid is CC(C)CCCC1CCC(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC1.
What is the InChIKey of (2S)-2-[[4-(4-methylpentyl)cyclohexanecarbonyl]amino]pentanedioic acid?
The InChIKey is NWZVVKIBWRLNQU-NRXISQOPSA-N. The full InChI is InChI=1S/C18H31NO5/c1-12(2)4-3-5-13-6-8-14(9-7-13)17(22)19-15(18(23)24)10-11-16(20)21/h12-15H,3-11H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/t13?,14?,15-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-methylpentyl)cyclohexanecarbonyl]amino]pentanedioic acid?
(2S)-2-[[4-(4-methylpentyl)cyclohexanecarbonyl]amino]pentanedioic acid has a molecular weight of 341.45 g/mol, XLogP of 3.05, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-methylpentyl)cyclohexanecarbonyl]amino]pentanedioic acid is sourced from PubChem (CID 22812711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).