3-(4-bromo-7-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C16H19BrN2O5 — CID 166609571

IUPAC3-(4-bromo-7-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1c[nH]c2c(O)ccc(Br)c12)C(=O)O
InChIInChI=1S/C16H19BrN2O5/c1-16(2,3)24-15(23)19-10(14(21)22)6-8-7-18-13-11(20)5-4-9(17)12(8)13/h4-5,7,10,18,20H,6H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyDNPXUQMRWGRSKB-UHFFFAOYSA-N
MW399.24 g/mol
LogP3.16
Rot. Bonds4

About 3-(4-bromo-7-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(4-bromo-7-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 166609571) has the molecular formula C16H19BrN2O5 and a molecular weight of 399.24 g/mol. Its IUPAC name is 3-(4-bromo-7-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(4-bromo-7-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID166609571
Molecular FormulaC16H19BrN2O5
Molecular Weight399.24 g/mol
Exact Mass398.05
IUPAC Name3-(4-bromo-7-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1c[nH]c2c(O)ccc(Br)c12)C(=O)O
InChIInChI=1S/C16H19BrN2O5/c1-16(2,3)24-15(23)19-10(14(21)22)6-8-7-18-13-11(20)5-4-9(17)12(8)13/h4-5,7,10,18,20H,6H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyDNPXUQMRWGRSKB-UHFFFAOYSA-N
XLogP3.16
TPSA111.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4,5-dibromo-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881315
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,4-trihydroxyphenyl)propanoic acid
CID 170880308
(2S)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734475
3-(7-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 46737435
3-(4-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 46737429
(2S)-3-(5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 174227166
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
3-(4-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22309410
3-(7-amino-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 166609288
3-(6-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23340088
3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880364
3-(5-ethyl-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881285

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-7-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(4-bromo-7-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 166609571) is 3-(4-bromo-7-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(4-bromo-7-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(4-bromo-7-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1c[nH]c2c(O)ccc(Br)c12)C(=O)O.
What is the InChIKey of 3-(4-bromo-7-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is DNPXUQMRWGRSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O5/c1-16(2,3)24-15(23)19-10(14(21)22)6-8-7-18-13-11(20)5-4-9(17)12(8)13/h4-5,7,10,18,20H,6H2,1-3H3,(H,19,23)(H,21,22).
What are the key properties of 3-(4-bromo-7-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(4-bromo-7-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 399.24 g/mol, XLogP of 3.16, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-7-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 166609571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).