(2S,3S)-2-(2-cyclohexylethylcarbamoylamino)-3-methylpentanoic acid

C15H28N2O3 — CID 61206115

IUPAC(2S,3S)-2-(2-cyclohexylethylcarbamoylamino)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)NCCC1CCCCC1)C(=O)O
InChIInChI=1S/C15H28N2O3/c1-3-11(2)13(14(18)19)17-15(20)16-10-9-12-7-5-4-6-8-12/h11-13H,3-10H2,1-2H3,(H,18,19)(H2,16,17,20)/t11-,13-/m0/s1
InChIKeyRCIDWLJCQQHLJW-AAEUAGOBSA-N
MW284.40 g/mol
LogP2.76
Rot. Bonds7

About (2S,3S)-2-(2-cyclohexylethylcarbamoylamino)-3-methylpentanoic acid

(2S,3S)-2-(2-cyclohexylethylcarbamoylamino)-3-methylpentanoic acid (PubChem CID 61206115) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is (2S,3S)-2-(2-cyclohexylethylcarbamoylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(2-cyclohexylethylcarbamoylamino)-3-methylpentanoic acid
PubChem CID61206115
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name(2S,3S)-2-(2-cyclohexylethylcarbamoylamino)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)NCCC1CCCCC1)C(=O)O
InChIInChI=1S/C15H28N2O3/c1-3-11(2)13(14(18)19)17-15(20)16-10-9-12-7-5-4-6-8-12/h11-13H,3-10H2,1-2H3,(H,18,19)(H2,16,17,20)/t11-,13-/m0/s1
InChIKeyRCIDWLJCQQHLJW-AAEUAGOBSA-N
XLogP2.76
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-[2-(oxolan-3-yl)ethylcarbamoylamino]pentanoic acid
CID 114131706
(2S,3S)-2-(2-cyclohexyloxyethylcarbamoylamino)-3-methylpentanoic acid
CID 63834591
(2S)-2-(cyclopropylmethylcarbamoylamino)-3-methylpentanoic acid
CID 61180924
(2S,3S)-2-(3-cyclopentylpropylamino)-3-methylpentanoic acid
CID 122100235
2-(cyclohexylcarbamoylamino)-3-methylpentanoic acid
CID 4269687
(2R)-2-(2-cyclohexylethylcarbamoylamino)-4-methylpentanoic acid
CID 78976455
2-(3-cyclobutylpropanoylamino)-3-methylpentanoic acid
CID 120520784
1-(2-cyclohexylethyl)-3-(1-hydroxypentan-3-yl)urea
CID 111454492
2-(2-cyclopentylethylcarbamoylamino)pentanoic acid
CID 61205747
2-(2-cyclopentylethylcarbamoylamino)-4-methylpentanoic acid
CID 61205392
2-(2-cyclohexylethylcarbamoylamino)hexanoic acid
CID 61206108
2-(2-cyclopentylethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 61205743

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(2-cyclohexylethylcarbamoylamino)-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-(2-cyclohexylethylcarbamoylamino)-3-methylpentanoic acid (CID 61206115) is (2S,3S)-2-(2-cyclohexylethylcarbamoylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-(2-cyclohexylethylcarbamoylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-(2-cyclohexylethylcarbamoylamino)-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)NCCC1CCCCC1)C(=O)O.
What is the InChIKey of (2S,3S)-2-(2-cyclohexylethylcarbamoylamino)-3-methylpentanoic acid?
The InChIKey is RCIDWLJCQQHLJW-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-3-11(2)13(14(18)19)17-15(20)16-10-9-12-7-5-4-6-8-12/h11-13H,3-10H2,1-2H3,(H,18,19)(H2,16,17,20)/t11-,13-/m0/s1.
What are the key properties of (2S,3S)-2-(2-cyclohexylethylcarbamoylamino)-3-methylpentanoic acid?
(2S,3S)-2-(2-cyclohexylethylcarbamoylamino)-3-methylpentanoic acid has a molecular weight of 284.40 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(2-cyclohexylethylcarbamoylamino)-3-methylpentanoic acid is sourced from PubChem (CID 61206115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).