4-[[(2R)-2-amino-4-methylpentanoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid

C16H30N2O3 — CID 102629379

IUPAC4-[[(2R)-2-amino-4-methylpentanoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCC(C)C[C@@H](N)C(=O)NC1CCC(C(=O)O)C(C)(C)C1C
InChIInChI=1S/C16H30N2O3/c1-9(2)8-12(17)14(19)18-13-7-6-11(15(20)21)16(4,5)10(13)3/h9-13H,6-8,17H2,1-5H3,(H,18,19)(H,20,21)/t10?,11?,12-,13?/m1/s1
InChIKeyZDPBHKGTNFETNJ-AYNROABZSA-N
MW298.43 g/mol
LogP2.00
Rot. Bonds5

About 4-[[(2R)-2-amino-4-methylpentanoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid

4-[[(2R)-2-amino-4-methylpentanoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid (PubChem CID 102629379) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 4-[[(2R)-2-amino-4-methylpentanoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2R)-2-amino-4-methylpentanoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
PubChem CID102629379
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name4-[[(2R)-2-amino-4-methylpentanoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCC(C)C[C@@H](N)C(=O)NC1CCC(C(=O)O)C(C)(C)C1C
InChIInChI=1S/C16H30N2O3/c1-9(2)8-12(17)14(19)18-13-7-6-11(15(20)21)16(4,5)10(13)3/h9-13H,6-8,17H2,1-5H3,(H,18,19)(H,20,21)/t10?,11?,12-,13?/m1/s1
InChIKeyZDPBHKGTNFETNJ-AYNROABZSA-N
XLogP2.00
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-amino-4-methylpentanoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2R)-2-amino-4-methylpentanoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid (CID 102629379) is 4-[[(2R)-2-amino-4-methylpentanoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2R)-2-amino-4-methylpentanoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2R)-2-amino-4-methylpentanoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid is CC(C)C[C@@H](N)C(=O)NC1CCC(C(=O)O)C(C)(C)C1C.
What is the InChIKey of 4-[[(2R)-2-amino-4-methylpentanoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The InChIKey is ZDPBHKGTNFETNJ-AYNROABZSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-9(2)8-12(17)14(19)18-13-7-6-11(15(20)21)16(4,5)10(13)3/h9-13H,6-8,17H2,1-5H3,(H,18,19)(H,20,21)/t10?,11?,12-,13?/m1/s1.
What are the key properties of 4-[[(2R)-2-amino-4-methylpentanoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
4-[[(2R)-2-amino-4-methylpentanoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid has a molecular weight of 298.43 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-amino-4-methylpentanoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 102629379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).