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

C14H22N2O4 — CID 61424320

IUPAC3-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid
SMILESCc1occc1CN(C)C(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C14H22N2O4/c1-10(2)16(7-5-13(17)18)14(19)15(4)9-12-6-8-20-11(12)3/h6,8,10H,5,7,9H2,1-4H3,(H,17,18)
InChIKeySUPWSQBRZJLPGI-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.32
Rot. Bonds6

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

3-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid (PubChem CID 61424320) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid
PubChem CID61424320
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name3-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid
SMILESCc1occc1CN(C)C(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C14H22N2O4/c1-10(2)16(7-5-13(17)18)14(19)15(4)9-12-6-8-20-11(12)3/h6,8,10H,5,7,9H2,1-4H3,(H,17,18)
InChIKeySUPWSQBRZJLPGI-UHFFFAOYSA-N
XLogP2.32
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[methyl-[(2-methylphenyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid
CID 61411468
3-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]propanoic acid
CID 61424514
2-bromo-N,3-dimethyl-N-[(2-methylfuran-3-yl)methyl]butanamide
CID 61426211
2-amino-N-methyl-N-[(2-methylfuran-3-yl)methyl]propanamide
CID 61426214
3-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 64518886
3-hydroxy-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]propanoic acid
CID 61423971
(E)-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-4-oxobut-2-enoic acid
CID 82238971
3-chloro-N,2-dimethyl-N-[(2-methylfuran-3-yl)methyl]propanamide
CID 62729105
3-[[methyl(pyridin-3-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 61203602
2-[methyl-[(2-methylfuran-3-yl)methyl]amino]propanamide
CID 61371044
2-[2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-oxoethoxy]acetic acid
CID 61426198
3-[methyl-[(2-methylfuran-3-yl)methyl]amino]propanehydrazide
CID 63578941

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid (CID 61424320) is 3-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid is Cc1occc1CN(C)C(=O)N(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid?
The InChIKey is SUPWSQBRZJLPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-10(2)16(7-5-13(17)18)14(19)15(4)9-12-6-8-20-11(12)3/h6,8,10H,5,7,9H2,1-4H3,(H,17,18).
What are the key properties of 3-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid?
3-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid has a molecular weight of 282.34 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 61424320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).