3-(5-methylfuran-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid

C16H17NO5 — CID 53441984

IUPAC3-(5-methylfuran-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESCc1ccc(C(CC(=O)O)NC(=O)OCc2ccccc2)o1
InChIInChI=1S/C16H17NO5/c1-11-7-8-14(22-11)13(9-15(18)19)17-16(20)21-10-12-5-3-2-4-6-12/h2-8,13H,9-10H2,1H3,(H,17,20)(H,18,19)
InChIKeyGJOCXVAWUNYNTR-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.03
Rot. Bonds6

About 3-(5-methylfuran-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid

3-(5-methylfuran-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 53441984) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is 3-(5-methylfuran-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(5-methylfuran-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID53441984
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name3-(5-methylfuran-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESCc1ccc(C(CC(=O)O)NC(=O)OCc2ccccc2)o1
InChIInChI=1S/C16H17NO5/c1-11-7-8-14(22-11)13(9-15(18)19)17-16(20)21-10-12-5-3-2-4-6-12/h2-8,13H,9-10H2,1H3,(H,17,20)(H,18,19)
InChIKeyGJOCXVAWUNYNTR-UHFFFAOYSA-N
XLogP3.03
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(5-methylthiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103667688
(3R)-3-(2-hydroxyphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481074
(3S)-3-(4-bromo-3-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104941296
(3S)-3-(2-methyl-1,3-thiazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104863011
(3S)-3-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoic acid
CID 103667738
3-(4,5-dibromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 102841436
methyl (3R)-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 11833969
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
3-(3-aminophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 68816230
(3R)-3-(3-methylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103696680
5-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]furan-2-carboxylic acid
CID 11701995

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylfuran-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(5-methylfuran-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid (CID 53441984) is 3-(5-methylfuran-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(5-methylfuran-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(5-methylfuran-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid is Cc1ccc(C(CC(=O)O)NC(=O)OCc2ccccc2)o1.
What is the InChIKey of 3-(5-methylfuran-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is GJOCXVAWUNYNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-11-7-8-14(22-11)13(9-15(18)19)17-16(20)21-10-12-5-3-2-4-6-12/h2-8,13H,9-10H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 3-(5-methylfuran-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
3-(5-methylfuran-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 303.31 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylfuran-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 53441984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).