1-[(2-acetamido-3-methylbutanoyl)amino]-4-methylcyclohexane-1-carboxylic acid

C15H26N2O4 — CID 43360578

IUPAC1-[(2-acetamido-3-methylbutanoyl)amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCC(=O)NC(C(=O)NC1(C(=O)O)CCC(C)CC1)C(C)C
InChIInChI=1S/C15H26N2O4/c1-9(2)12(16-11(4)18)13(19)17-15(14(20)21)7-5-10(3)6-8-15/h9-10,12H,5-8H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyDTAMTPYLMWNSGO-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.30
Rot. Bonds5

About 1-[(2-acetamido-3-methylbutanoyl)amino]-4-methylcyclohexane-1-carboxylic acid

1-[(2-acetamido-3-methylbutanoyl)amino]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 43360578) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 1-[(2-acetamido-3-methylbutanoyl)amino]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-acetamido-3-methylbutanoyl)amino]-4-methylcyclohexane-1-carboxylic acid
PubChem CID43360578
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name1-[(2-acetamido-3-methylbutanoyl)amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCC(=O)NC(C(=O)NC1(C(=O)O)CCC(C)CC1)C(C)C
InChIInChI=1S/C15H26N2O4/c1-9(2)12(16-11(4)18)13(19)17-15(14(20)21)7-5-10(3)6-8-15/h9-10,12H,5-8H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyDTAMTPYLMWNSGO-UHFFFAOYSA-N
XLogP1.30
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-acetamido-3-methylbutanoyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2-acetamido-3-methylbutanoyl)amino]-4-methylcyclohexane-1-carboxylic acid (CID 43360578) is 1-[(2-acetamido-3-methylbutanoyl)amino]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-acetamido-3-methylbutanoyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2-acetamido-3-methylbutanoyl)amino]-4-methylcyclohexane-1-carboxylic acid is CC(=O)NC(C(=O)NC1(C(=O)O)CCC(C)CC1)C(C)C.
What is the InChIKey of 1-[(2-acetamido-3-methylbutanoyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is DTAMTPYLMWNSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-9(2)12(16-11(4)18)13(19)17-15(14(20)21)7-5-10(3)6-8-15/h9-10,12H,5-8H2,1-4H3,(H,16,18)(H,17,19)(H,20,21).
What are the key properties of 1-[(2-acetamido-3-methylbutanoyl)amino]-4-methylcyclohexane-1-carboxylic acid?
1-[(2-acetamido-3-methylbutanoyl)amino]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 298.38 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-acetamido-3-methylbutanoyl)amino]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 43360578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).