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

C13H24N2O3 — CID 63860398

IUPAC3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid
SMILESCC1CC1CN(C)C(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C13H24N2O3/c1-9(2)15(6-5-12(16)17)13(18)14(4)8-11-7-10(11)3/h9-11H,5-8H2,1-4H3,(H,16,17)
InChIKeyNXDQTYKFJLPBSW-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.88
Rot. Bonds6

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

3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid (PubChem CID 63860398) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid
PubChem CID63860398
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid
SMILESCC1CC1CN(C)C(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C13H24N2O3/c1-9(2)15(6-5-12(16)17)13(18)14(4)8-11-7-10(11)3/h9-11H,5-8H2,1-4H3,(H,16,17)
InChIKeyNXDQTYKFJLPBSW-UHFFFAOYSA-N
XLogP1.88
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid (CID 63860398) is 3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid is CC1CC1CN(C)C(=O)N(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid?
The InChIKey is NXDQTYKFJLPBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-9(2)15(6-5-12(16)17)13(18)14(4)8-11-7-10(11)3/h9-11H,5-8H2,1-4H3,(H,16,17).
What are the key properties of 3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid?
3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 63860398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).