3-[[methyl-(4-methylcyclohexyl)carbamoyl]-propan-2-ylamino]propanoic acid

C15H28N2O3 — CID 61439474

IUPAC3-[[methyl-(4-methylcyclohexyl)carbamoyl]-propan-2-ylamino]propanoic acid
SMILESCC1CCC(N(C)C(=O)N(CCC(=O)O)C(C)C)CC1
InChIInChI=1S/C15H28N2O3/c1-11(2)17(10-9-14(18)19)15(20)16(4)13-7-5-12(3)6-8-13/h11-13H,5-10H2,1-4H3,(H,18,19)
InChIKeyNMERGSRLOFNWDS-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.80
Rot. Bonds5

About 3-[[methyl-(4-methylcyclohexyl)carbamoyl]-propan-2-ylamino]propanoic acid

3-[[methyl-(4-methylcyclohexyl)carbamoyl]-propan-2-ylamino]propanoic acid (PubChem CID 61439474) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 3-[[methyl-(4-methylcyclohexyl)carbamoyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[methyl-(4-methylcyclohexyl)carbamoyl]-propan-2-ylamino]propanoic acid
PubChem CID61439474
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name3-[[methyl-(4-methylcyclohexyl)carbamoyl]-propan-2-ylamino]propanoic acid
SMILESCC1CCC(N(C)C(=O)N(CCC(=O)O)C(C)C)CC1
InChIInChI=1S/C15H28N2O3/c1-11(2)17(10-9-14(18)19)15(20)16(4)13-7-5-12(3)6-8-13/h11-13H,5-10H2,1-4H3,(H,18,19)
InChIKeyNMERGSRLOFNWDS-UHFFFAOYSA-N
XLogP2.80
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[methyl-[methyl-(4-methylcyclohexyl)carbamoyl]amino]propanoic acid
CID 61439567
3-[[cyclopropyl(2-methoxyethyl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 61452623
2-[[cyclopentyl(methyl)carbamoyl]-propan-2-ylamino]acetic acid
CID 55137125
4-[[methyl(thiolan-3-yl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 61197986
3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid
CID 63860398
3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 54994879
3-[ethyl-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl]amino]propanoic acid
CID 61010939
4-[[cyclopropyl(2-hydroxyethyl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 54995027
3-[cyclopropylcarbamoyl(propan-2-yl)amino]propanoic acid
CID 61187933
2-[ethyl-[methyl-(4-methylcyclohexyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62821662
3-[(2-methylcyclohexyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61190174
3-[(3,4-dimethylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid
CID 79181857

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-(4-methylcyclohexyl)carbamoyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[methyl-(4-methylcyclohexyl)carbamoyl]-propan-2-ylamino]propanoic acid (CID 61439474) is 3-[[methyl-(4-methylcyclohexyl)carbamoyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[methyl-(4-methylcyclohexyl)carbamoyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[methyl-(4-methylcyclohexyl)carbamoyl]-propan-2-ylamino]propanoic acid is CC1CCC(N(C)C(=O)N(CCC(=O)O)C(C)C)CC1.
What is the InChIKey of 3-[[methyl-(4-methylcyclohexyl)carbamoyl]-propan-2-ylamino]propanoic acid?
The InChIKey is NMERGSRLOFNWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-11(2)17(10-9-14(18)19)15(20)16(4)13-7-5-12(3)6-8-13/h11-13H,5-10H2,1-4H3,(H,18,19).
What are the key properties of 3-[[methyl-(4-methylcyclohexyl)carbamoyl]-propan-2-ylamino]propanoic acid?
3-[[methyl-(4-methylcyclohexyl)carbamoyl]-propan-2-ylamino]propanoic acid has a molecular weight of 284.40 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-(4-methylcyclohexyl)carbamoyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 61439474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).