(2S)-2-(1-cyclohexylethylcarbamoylamino)pentanedioic acid

C14H24N2O5 — CID 62406533

IUPAC(2S)-2-(1-cyclohexylethylcarbamoylamino)pentanedioic acid
SMILESCC(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C1CCCCC1
InChIInChI=1S/C14H24N2O5/c1-9(10-5-3-2-4-6-10)15-14(21)16-11(13(19)20)7-8-12(17)18/h9-11H,2-8H2,1H3,(H,17,18)(H,19,20)(H2,15,16,21)/t9?,11-/m0/s1
InChIKeyDKVOMULIJJCTAI-UMJHXOGRSA-N
MW300.36 g/mol
LogP1.57
Rot. Bonds7

About (2S)-2-(1-cyclohexylethylcarbamoylamino)pentanedioic acid

(2S)-2-(1-cyclohexylethylcarbamoylamino)pentanedioic acid (PubChem CID 62406533) has the molecular formula C14H24N2O5 and a molecular weight of 300.36 g/mol. Its IUPAC name is (2S)-2-(1-cyclohexylethylcarbamoylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(1-cyclohexylethylcarbamoylamino)pentanedioic acid
PubChem CID62406533
Molecular FormulaC14H24N2O5
Molecular Weight300.36 g/mol
Exact Mass300.17
IUPAC Name(2S)-2-(1-cyclohexylethylcarbamoylamino)pentanedioic acid
SMILESCC(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C1CCCCC1
InChIInChI=1S/C14H24N2O5/c1-9(10-5-3-2-4-6-10)15-14(21)16-11(13(19)20)7-8-12(17)18/h9-11H,2-8H2,1H3,(H,17,18)(H,19,20)(H2,15,16,21)/t9?,11-/m0/s1
InChIKeyDKVOMULIJJCTAI-UMJHXOGRSA-N
XLogP1.57
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-5-amino-2-(1-cyclohexylethylcarbamoylamino)-5-oxopentanoic acid
CID 62406706
(2R)-2-(1-cyclobutylethylcarbamoylamino)butanedioic acid
CID 104871392
(2R)-5-amino-2-(1-cyclopropylethylcarbamoylamino)-5-oxopentanoic acid
CID 107830570
(2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid
CID 61143700
2-(1-cyclopropylethylcarbamoylamino)-4-hydroxybutanoic acid
CID 61230073
(2S)-2-(1-cyclobutylethylcarbamoylamino)-3-hydroxypropanoic acid
CID 104871385
2-(1-cyclopropylethylcarbamoylamino)pentanoic acid
CID 61198675
(2R)-2-(cycloheptylcarbamoylamino)hexanedioic acid
CID 107838293
4-[[(1S)-1-cycloheptylethyl]amino]-4-oxobutanoic acid
CID 81388914
4-[[(1R)-1-cycloheptylethyl]amino]-4-oxobutanoic acid
CID 81390074
4-amino-5-[[(1S)-1-cyclopentylethyl]amino]-5-oxopentanoic acid
CID 81391187
5-[[(1S)-1-cycloheptylethyl]amino]-5-oxopentanoic acid
CID 81391268

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-cyclohexylethylcarbamoylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(1-cyclohexylethylcarbamoylamino)pentanedioic acid (CID 62406533) is (2S)-2-(1-cyclohexylethylcarbamoylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(1-cyclohexylethylcarbamoylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(1-cyclohexylethylcarbamoylamino)pentanedioic acid is CC(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C1CCCCC1.
What is the InChIKey of (2S)-2-(1-cyclohexylethylcarbamoylamino)pentanedioic acid?
The InChIKey is DKVOMULIJJCTAI-UMJHXOGRSA-N. The full InChI is InChI=1S/C14H24N2O5/c1-9(10-5-3-2-4-6-10)15-14(21)16-11(13(19)20)7-8-12(17)18/h9-11H,2-8H2,1H3,(H,17,18)(H,19,20)(H2,15,16,21)/t9?,11-/m0/s1.
What are the key properties of (2S)-2-(1-cyclohexylethylcarbamoylamino)pentanedioic acid?
(2S)-2-(1-cyclohexylethylcarbamoylamino)pentanedioic acid has a molecular weight of 300.36 g/mol, XLogP of 1.57, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-cyclohexylethylcarbamoylamino)pentanedioic acid is sourced from PubChem (CID 62406533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).