3-[5-(3-bromophenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C18H20BrNO5 — CID 170880901

IUPAC3-[5-(3-bromophenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(-c2cccc(Br)c2)o1)C(=O)O
InChIInChI=1S/C18H20BrNO5/c1-18(2,3)25-17(23)20-14(16(21)22)10-13-7-8-15(24-13)11-5-4-6-12(19)9-11/h4-9,14H,10H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyGMXOHOJWWZBATP-UHFFFAOYSA-N
MW410.26 g/mol
LogP4.23
Rot. Bonds5

About 3-[5-(3-bromophenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[5-(3-bromophenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170880901) has the molecular formula C18H20BrNO5 and a molecular weight of 410.26 g/mol. Its IUPAC name is 3-[5-(3-bromophenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[5-(3-bromophenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170880901
Molecular FormulaC18H20BrNO5
Molecular Weight410.26 g/mol
Exact Mass409.05
IUPAC Name3-[5-(3-bromophenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(-c2cccc(Br)c2)o1)C(=O)O
InChIInChI=1S/C18H20BrNO5/c1-18(2,3)25-17(23)20-14(16(21)22)10-13-7-8-15(24-13)11-5-4-6-12(19)9-11/h4-9,14H,10H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyGMXOHOJWWZBATP-UHFFFAOYSA-N
XLogP4.23
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.26
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(2-bromophenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880966
(2S)-3-[3-(3-bromophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 178056781
3-[5-(4-ethoxycarbonylphenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880471
3-[4-(3-bromophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880494
(2S)-3-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734631
(2R)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68802948
(2S)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 137346732
(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 169093975
3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881069
(2R)-3-(4-amino-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170973552
(2S)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734475
tert-butyl N-[1-amino-3-(3-bromophenyl)-1-oxopropan-2-yl]carbamate
CID 12831198

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-bromophenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[5-(3-bromophenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170880901) is 3-[5-(3-bromophenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[5-(3-bromophenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[5-(3-bromophenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1ccc(-c2cccc(Br)c2)o1)C(=O)O.
What is the InChIKey of 3-[5-(3-bromophenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is GMXOHOJWWZBATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO5/c1-18(2,3)25-17(23)20-14(16(21)22)10-13-7-8-15(24-13)11-5-4-6-12(19)9-11/h4-9,14H,10H2,1-3H3,(H,20,23)(H,21,22).
What are the key properties of 3-[5-(3-bromophenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[5-(3-bromophenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 410.26 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-bromophenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170880901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).