3-methyl-4-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid

C15H27NO3 — CID 120536964

IUPAC3-methyl-4-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid
SMILESCC(CNC(=O)C1CCC(C(C)C)CC1)CC(=O)O
InChIInChI=1S/C15H27NO3/c1-10(2)12-4-6-13(7-5-12)15(19)16-9-11(3)8-14(17)18/h10-13H,4-9H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyBDSLRGKAVKFRQX-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.68
Rot. Bonds6

About 3-methyl-4-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid

3-methyl-4-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid (PubChem CID 120536964) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is 3-methyl-4-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid
PubChem CID120536964
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name3-methyl-4-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid
SMILESCC(CNC(=O)C1CCC(C(C)C)CC1)CC(=O)O
InChIInChI=1S/C15H27NO3/c1-10(2)12-4-6-13(7-5-12)15(19)16-9-11(3)8-14(17)18/h10-13H,4-9H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyBDSLRGKAVKFRQX-UHFFFAOYSA-N
XLogP2.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(cyclopropanecarbonylamino)-4-methylpentanoic acid
CID 82010371
4-[3-(cyclopentanecarbonylamino)propanoylamino]-3-methylbutanoic acid
CID 81062987
4-(2,3-dihydro-1H-indene-2-carbonylamino)-3-methylbutanoic acid
CID 106892445
3-methyl-4-[(5-methyloxolane-3-carbonyl)amino]butanoic acid
CID 114824539
3-methyl-4-(propanoylamino)butanoic acid
CID 81063139
N-(2-hydroxypropyl)cyclopropanecarboxamide
CID 43392750
3-methyl-4-[(3,3,5-trimethylcyclohexanecarbonyl)amino]butanoic acid
CID 120537138
2-[2-[(4-propan-2-ylcyclohexanecarbonyl)amino]ethylsulfanyl]acetic acid
CID 120526444
N-(2-bromopropyl)cyclopropanecarboxamide
CID 114308592
ethane;N-hydroxy-4-propan-2-ylcyclohexane-1-carboxamide
CID 167456902
N-pentyl-4-propan-2-ylcyclohexane-1-carboxamide
CID 166944629
N-[4-(dimethylamino)-2-methylbutyl]cyclopropanecarboxamide;ethane
CID 166075449

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid?
The IUPAC name of 3-methyl-4-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid (CID 120536964) is 3-methyl-4-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-4-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid is CC(CNC(=O)C1CCC(C(C)C)CC1)CC(=O)O.
What is the InChIKey of 3-methyl-4-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid?
The InChIKey is BDSLRGKAVKFRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-10(2)12-4-6-13(7-5-12)15(19)16-9-11(3)8-14(17)18/h10-13H,4-9H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 3-methyl-4-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid?
3-methyl-4-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid has a molecular weight of 269.38 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid is sourced from PubChem (CID 120536964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).