3-[4-(3-bromophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C19H21BrN2O4 — CID 170880494

IUPAC3-[4-(3-bromophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cnccc1-c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C19H21BrN2O4/c1-19(2,3)26-18(25)22-16(17(23)24)10-13-11-21-8-7-15(13)12-5-4-6-14(20)9-12/h4-9,11,16H,10H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyXDLFFDXUPWBNHO-UHFFFAOYSA-N
MW421.29 g/mol
LogP4.03
Rot. Bonds5

About 3-[4-(3-bromophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[4-(3-bromophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170880494) has the molecular formula C19H21BrN2O4 and a molecular weight of 421.29 g/mol. Its IUPAC name is 3-[4-(3-bromophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-bromophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170880494
Molecular FormulaC19H21BrN2O4
Molecular Weight421.29 g/mol
Exact Mass420.07
IUPAC Name3-[4-(3-bromophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cnccc1-c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C19H21BrN2O4/c1-19(2,3)26-18(25)22-16(17(23)24)10-13-11-21-8-7-15(13)12-5-4-6-14(20)9-12/h4-9,11,16H,10H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyXDLFFDXUPWBNHO-UHFFFAOYSA-N
XLogP4.03
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-[3-(3-bromophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 178056781
3-[5-(3-bromophenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880901
(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-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734475
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-8-ylpropanoic acid
CID 103666134
(2R)-3-(2,3-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013228
3-(4,5-dibromo-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881315
(2S)-3-(2-chloro-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 121233378
3-(2-chloro-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 163143488
3-(2-methoxy-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 79019960
(2S)-3-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54759073

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-bromophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[4-(3-bromophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170880494) is 3-[4-(3-bromophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[4-(3-bromophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[4-(3-bromophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1cnccc1-c1cccc(Br)c1)C(=O)O.
What is the InChIKey of 3-[4-(3-bromophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is XDLFFDXUPWBNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O4/c1-19(2,3)26-18(25)22-16(17(23)24)10-13-11-21-8-7-15(13)12-5-4-6-14(20)9-12/h4-9,11,16H,10H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of 3-[4-(3-bromophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[4-(3-bromophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 421.29 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-bromophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170880494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).