2-[[1-methyl-4-(4-methylpentyl)cyclohexanecarbonyl]amino]acetic acid

C16H29NO3 — CID 3053407

IUPAC2-[[1-methyl-4-(4-methylpentyl)cyclohexanecarbonyl]amino]acetic acid
SMILESCC(C)CCCC1CCC(C)(C(=O)NCC(=O)O)CC1
InChIInChI=1S/C16H29NO3/c1-12(2)5-4-6-13-7-9-16(3,10-8-13)15(20)17-11-14(18)19/h12-13H,4-11H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyLLAASQKFSUNJPU-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.21
Rot. Bonds7

About 2-[[1-methyl-4-(4-methylpentyl)cyclohexanecarbonyl]amino]acetic acid

2-[[1-methyl-4-(4-methylpentyl)cyclohexanecarbonyl]amino]acetic acid (PubChem CID 3053407) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is 2-[[1-methyl-4-(4-methylpentyl)cyclohexanecarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-methyl-4-(4-methylpentyl)cyclohexanecarbonyl]amino]acetic acid
PubChem CID3053407
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name2-[[1-methyl-4-(4-methylpentyl)cyclohexanecarbonyl]amino]acetic acid
SMILESCC(C)CCCC1CCC(C)(C(=O)NCC(=O)O)CC1
InChIInChI=1S/C16H29NO3/c1-12(2)5-4-6-13-7-9-16(3,10-8-13)15(20)17-11-14(18)19/h12-13H,4-11H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyLLAASQKFSUNJPU-UHFFFAOYSA-N
XLogP3.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-methyl-4-(4-methylpentyl)cyclohexanecarbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-methyl-4-(4-methylpentyl)cyclohexanecarbonyl]amino]acetic acid (CID 3053407) is 2-[[1-methyl-4-(4-methylpentyl)cyclohexanecarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-methyl-4-(4-methylpentyl)cyclohexanecarbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-methyl-4-(4-methylpentyl)cyclohexanecarbonyl]amino]acetic acid is CC(C)CCCC1CCC(C)(C(=O)NCC(=O)O)CC1.
What is the InChIKey of 2-[[1-methyl-4-(4-methylpentyl)cyclohexanecarbonyl]amino]acetic acid?
The InChIKey is LLAASQKFSUNJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-12(2)5-4-6-13-7-9-16(3,10-8-13)15(20)17-11-14(18)19/h12-13H,4-11H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 2-[[1-methyl-4-(4-methylpentyl)cyclohexanecarbonyl]amino]acetic acid?
2-[[1-methyl-4-(4-methylpentyl)cyclohexanecarbonyl]amino]acetic acid has a molecular weight of 283.41 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-methyl-4-(4-methylpentyl)cyclohexanecarbonyl]amino]acetic acid is sourced from PubChem (CID 3053407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).