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

C14H26N2O3 — CID 61190174

IUPAC3-[(2-methylcyclohexyl)carbamoyl-propan-2-ylamino]propanoic acid
SMILESCC1CCCCC1NC(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C14H26N2O3/c1-10(2)16(9-8-13(17)18)14(19)15-12-7-5-4-6-11(12)3/h10-12H,4-9H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyBDCYEXATMNAQQT-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.46
Rot. Bonds5

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

3-[(2-methylcyclohexyl)carbamoyl-propan-2-ylamino]propanoic acid (PubChem CID 61190174) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 3-[(2-methylcyclohexyl)carbamoyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-methylcyclohexyl)carbamoyl-propan-2-ylamino]propanoic acid
PubChem CID61190174
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name3-[(2-methylcyclohexyl)carbamoyl-propan-2-ylamino]propanoic acid
SMILESCC1CCCCC1NC(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C14H26N2O3/c1-10(2)16(9-8-13(17)18)14(19)15-12-7-5-4-6-11(12)3/h10-12H,4-9H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyBDCYEXATMNAQQT-UHFFFAOYSA-N
XLogP2.46
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1,3-dimethylpiperidin-4-yl)carbamoyl-propan-2-ylamino]propanoic acid
CID 114505374
3-[cyclopropylcarbamoyl(propan-2-yl)amino]propanoic acid
CID 61187933
4-[(2-methyloxolan-3-yl)carbamoyl-propan-2-ylamino]butanoic acid
CID 82728453
3-[oxan-4-ylcarbamoyl(propan-2-yl)amino]propanoic acid
CID 61202946
3-[piperidin-4-ylcarbamoyl(propan-2-yl)amino]propanoic acid
CID 61402752
1-[2-(dimethylamino)ethyl]-3-(2-methylcyclohexyl)-1-(2-methylpropyl)urea
CID 86999337
3-[(1,1-dioxothian-4-yl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61201639
2-[butan-2-yl-[(2,3-dimethylcyclohexyl)carbamoyl]amino]acetic acid
CID 61190950
2-[carboxymethyl-[(2-methylcyclopentyl)carbamoyl]amino]acetic acid
CID 63644996
4-amino-5-[(2-methylcyclohexyl)amino]-5-oxopentanoic acid
CID 64895983
3-[(2-methylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid
CID 61208618
3-[(1-ethylpiperidin-3-yl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61478465

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylcyclohexyl)carbamoyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(2-methylcyclohexyl)carbamoyl-propan-2-ylamino]propanoic acid (CID 61190174) is 3-[(2-methylcyclohexyl)carbamoyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(2-methylcyclohexyl)carbamoyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(2-methylcyclohexyl)carbamoyl-propan-2-ylamino]propanoic acid is CC1CCCCC1NC(=O)N(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[(2-methylcyclohexyl)carbamoyl-propan-2-ylamino]propanoic acid?
The InChIKey is BDCYEXATMNAQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-10(2)16(9-8-13(17)18)14(19)15-12-7-5-4-6-11(12)3/h10-12H,4-9H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 3-[(2-methylcyclohexyl)carbamoyl-propan-2-ylamino]propanoic acid?
3-[(2-methylcyclohexyl)carbamoyl-propan-2-ylamino]propanoic acid has a molecular weight of 270.37 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylcyclohexyl)carbamoyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 61190174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).