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

C16H30N2O3 — CID 102629465

IUPAC4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCCC(C)[C@H](N)C(=O)NC1CCC(C(=O)O)C(C)(C)C1C
InChIInChI=1S/C16H30N2O3/c1-6-9(2)13(17)14(19)18-12-8-7-11(15(20)21)16(4,5)10(12)3/h9-13H,6-8,17H2,1-5H3,(H,18,19)(H,20,21)/t9?,10?,11?,12?,13-/m0/s1
InChIKeyGCUWUXSDSIWESY-XHFUNPKLSA-N
MW298.43 g/mol
LogP2.00
Rot. Bonds5

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

4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid (PubChem CID 102629465) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
PubChem CID102629465
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCCC(C)[C@H](N)C(=O)NC1CCC(C(=O)O)C(C)(C)C1C
InChIInChI=1S/C16H30N2O3/c1-6-9(2)13(17)14(19)18-12-8-7-11(15(20)21)16(4,5)10(12)3/h9-13H,6-8,17H2,1-5H3,(H,18,19)(H,20,21)/t9?,10?,11?,12?,13-/m0/s1
InChIKeyGCUWUXSDSIWESY-XHFUNPKLSA-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-[[(2S)-2-amino-3-methylpentanoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid (CID 102629465) is 4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid is CCC(C)[C@H](N)C(=O)NC1CCC(C(=O)O)C(C)(C)C1C.
What is the InChIKey of 4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The InChIKey is GCUWUXSDSIWESY-XHFUNPKLSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-6-9(2)13(17)14(19)18-12-8-7-11(15(20)21)16(4,5)10(12)3/h9-13H,6-8,17H2,1-5H3,(H,18,19)(H,20,21)/t9?,10?,11?,12?,13-/m0/s1.
What are the key properties of 4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
4-[[(2S)-2-amino-3-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-[[(2S)-2-amino-3-methylpentanoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 102629465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).