3-[carboxymethyl(cyclohexanecarbonyl)amino]-2-methylpropanoic acid

C13H21NO5 — CID 82324207

IUPAC3-[carboxymethyl(cyclohexanecarbonyl)amino]-2-methylpropanoic acid
SMILESCC(CN(CC(=O)O)C(=O)C1CCCCC1)C(=O)O
InChIInChI=1S/C13H21NO5/c1-9(13(18)19)7-14(8-11(15)16)12(17)10-5-3-2-4-6-10/h9-10H,2-8H2,1H3,(H,15,16)(H,18,19)
InChIKeyTYPQJEOQJIAOKC-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.20
Rot. Bonds6

About 3-[carboxymethyl(cyclohexanecarbonyl)amino]-2-methylpropanoic acid

3-[carboxymethyl(cyclohexanecarbonyl)amino]-2-methylpropanoic acid (PubChem CID 82324207) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 3-[carboxymethyl(cyclohexanecarbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[carboxymethyl(cyclohexanecarbonyl)amino]-2-methylpropanoic acid
PubChem CID82324207
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name3-[carboxymethyl(cyclohexanecarbonyl)amino]-2-methylpropanoic acid
SMILESCC(CN(CC(=O)O)C(=O)C1CCCCC1)C(=O)O
InChIInChI=1S/C13H21NO5/c1-9(13(18)19)7-14(8-11(15)16)12(17)10-5-3-2-4-6-10/h9-10H,2-8H2,1H3,(H,15,16)(H,18,19)
InChIKeyTYPQJEOQJIAOKC-UHFFFAOYSA-N
XLogP1.20
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(N-methylcyclohexanecarboxamido)acetic acid
CID 16773468
2-[2-Methylpropyl-[3-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid
CID 78979931
2-[Cyclohexanecarbonyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258297
2-[Methyl-[3-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid
CID 81360660
2-[Propyl-[3-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid
CID 81361807
2-[Ethyl-[3-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid
CID 81362184
2-[(4-Methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 81876054
2-[Butan-2-yl-(4,4-difluorocyclohexanecarbonyl)amino]acetic acid
CID 81930052
2-[Carboxymethyl-(4,4-difluorocyclohexanecarbonyl)amino]acetic acid
CID 81930055
3-[(4,4-Difluorocyclohexanecarbonyl)-ethylamino]-2-methylpropanoic acid
CID 81930072
3-[(4,4-Difluorocyclohexanecarbonyl)-methylamino]propanoic acid
CID 81930093
2-[(4,4-Difluorocyclohexanecarbonyl)-ethylamino]acetic acid
CID 81930094

Frequently Asked Questions

What is the IUPAC name of 3-[carboxymethyl(cyclohexanecarbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[carboxymethyl(cyclohexanecarbonyl)amino]-2-methylpropanoic acid (CID 82324207) is 3-[carboxymethyl(cyclohexanecarbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[carboxymethyl(cyclohexanecarbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[carboxymethyl(cyclohexanecarbonyl)amino]-2-methylpropanoic acid is CC(CN(CC(=O)O)C(=O)C1CCCCC1)C(=O)O.
What is the InChIKey of 3-[carboxymethyl(cyclohexanecarbonyl)amino]-2-methylpropanoic acid?
The InChIKey is TYPQJEOQJIAOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-9(13(18)19)7-14(8-11(15)16)12(17)10-5-3-2-4-6-10/h9-10H,2-8H2,1H3,(H,15,16)(H,18,19).
What are the key properties of 3-[carboxymethyl(cyclohexanecarbonyl)amino]-2-methylpropanoic acid?
3-[carboxymethyl(cyclohexanecarbonyl)amino]-2-methylpropanoic acid has a molecular weight of 271.31 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carboxymethyl(cyclohexanecarbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82324207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).