(2S)-2-(cycloheptylcarbamoylamino)-3,3-dimethylbutanoic acid

C14H26N2O3 — CID 61196717

IUPAC(2S)-2-(cycloheptylcarbamoylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)NC1CCCCCC1)C(=O)O
InChIInChI=1S/C14H26N2O3/c1-14(2,3)11(12(17)18)16-13(19)15-10-8-6-4-5-7-9-10/h10-11H,4-9H2,1-3H3,(H,17,18)(H2,15,16,19)/t11-/m1/s1
InChIKeyIJXOAOQWUPIQKZ-LLVKDONJSA-N
MW270.37 g/mol
LogP2.51
Rot. Bonds3

About (2S)-2-(cycloheptylcarbamoylamino)-3,3-dimethylbutanoic acid

(2S)-2-(cycloheptylcarbamoylamino)-3,3-dimethylbutanoic acid (PubChem CID 61196717) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is (2S)-2-(cycloheptylcarbamoylamino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(cycloheptylcarbamoylamino)-3,3-dimethylbutanoic acid
PubChem CID61196717
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name(2S)-2-(cycloheptylcarbamoylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)NC1CCCCCC1)C(=O)O
InChIInChI=1S/C14H26N2O3/c1-14(2,3)11(12(17)18)16-13(19)15-10-8-6-4-5-7-9-10/h10-11H,4-9H2,1-3H3,(H,17,18)(H2,15,16,19)/t11-/m1/s1
InChIKeyIJXOAOQWUPIQKZ-LLVKDONJSA-N
XLogP2.51
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(cyclobutylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 62416183
1-cyclohexyl-3-(2,2,5-trimethyl-4-oxohexan-3-yl)urea
CID 143418831
(2R)-3,3-dimethyl-2-(piperidin-4-ylcarbamoylamino)butanoic acid
CID 113353183
2-(1-cyclohexylethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 62405639
(2R)-3,3-dimethyl-2-[(3-methylcyclopentyl)carbamoylamino]butanoic acid
CID 104937666
(2S)-2-[(2-aminocyclohexyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61408334
(2R)-2-(cyclohexylcarbamoylamino)-3-methylbutanoic acid
CID 2050014
(2R)-3,3-dimethyl-2-[(2-methylcyclopentyl)carbamoylamino]butanoic acid
CID 103928020
(2R)-2-[(3-methoxycyclobutyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 114120347
1-cyclopropyl-3-(2,2-dimethyl-4-oxopentan-3-yl)urea;ethane
CID 143418948
(2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103928209
2-[[2-(cyclopentylamino)acetyl]amino]-3,3-dimethylbutanoic acid
CID 61161581

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cycloheptylcarbamoylamino)-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-(cycloheptylcarbamoylamino)-3,3-dimethylbutanoic acid (CID 61196717) is (2S)-2-(cycloheptylcarbamoylamino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-(cycloheptylcarbamoylamino)-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-(cycloheptylcarbamoylamino)-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NC(=O)NC1CCCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-(cycloheptylcarbamoylamino)-3,3-dimethylbutanoic acid?
The InChIKey is IJXOAOQWUPIQKZ-LLVKDONJSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-14(2,3)11(12(17)18)16-13(19)15-10-8-6-4-5-7-9-10/h10-11H,4-9H2,1-3H3,(H,17,18)(H2,15,16,19)/t11-/m1/s1.
What are the key properties of (2S)-2-(cycloheptylcarbamoylamino)-3,3-dimethylbutanoic acid?
(2S)-2-(cycloheptylcarbamoylamino)-3,3-dimethylbutanoic acid has a molecular weight of 270.37 g/mol, XLogP of 2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cycloheptylcarbamoylamino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61196717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).