3-(5-bromo-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid

C16H15BrN2O4 — CID 104797558

IUPAC3-(5-bromo-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1cncc(Br)c1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C16H15BrN2O4/c17-13-6-12(8-18-9-13)7-14(15(20)21)19-16(22)23-10-11-4-2-1-3-5-11/h1-6,8-9,14H,7,10H2,(H,19,22)(H,20,21)
InChIKeyPJGWXVCGNOWLKZ-UHFFFAOYSA-N
MW379.21 g/mol
LogP2.77
Rot. Bonds6

About 3-(5-bromo-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid

3-(5-bromo-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 104797558) has the molecular formula C16H15BrN2O4 and a molecular weight of 379.21 g/mol. Its IUPAC name is 3-(5-bromo-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(5-bromo-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID104797558
Molecular FormulaC16H15BrN2O4
Molecular Weight379.21 g/mol
Exact Mass378.02
IUPAC Name3-(5-bromo-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1cncc(Br)c1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C16H15BrN2O4/c17-13-6-12(8-18-9-13)7-14(15(20)21)19-16(22)23-10-11-4-2-1-3-5-11/h1-6,8-9,14H,7,10H2,(H,19,22)(H,20,21)
InChIKeyPJGWXVCGNOWLKZ-UHFFFAOYSA-N
XLogP2.77
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
CID 91872585
3-(4-bromo-2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 104862331
3-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 14770714
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
3-(3-bromo-4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103923172
(2S)-2-[(4-aminophenyl)methoxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 146337673
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309203
3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957
(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 736161
3-(4-methyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103822530

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(5-bromo-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid (CID 104797558) is 3-(5-bromo-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(5-bromo-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(5-bromo-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(NC(Cc1cncc(Br)c1)C(=O)O)OCc1ccccc1.
What is the InChIKey of 3-(5-bromo-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is PJGWXVCGNOWLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O4/c17-13-6-12(8-18-9-13)7-14(15(20)21)19-16(22)23-10-11-4-2-1-3-5-11/h1-6,8-9,14H,7,10H2,(H,19,22)(H,20,21).
What are the key properties of 3-(5-bromo-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
3-(5-bromo-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 379.21 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 104797558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).