2-[5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2-pyridinyl]acetic acid

C18H18N2O4 — CID 169472043

IUPAC2-[5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1ccc(C=CCNC(=O)OCc2ccccc2)cn1
InChIInChI=1S/C18H18N2O4/c21-17(22)11-16-9-8-14(12-20-16)7-4-10-19-18(23)24-13-15-5-2-1-3-6-15/h1-9,12H,10-11,13H2,(H,19,23)(H,21,22)
InChIKeyKXMMEOWZSSRFIZ-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.65
Rot. Bonds7

About 2-[5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2-pyridinyl]acetic acid

2-[5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2-pyridinyl]acetic acid (PubChem CID 169472043) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 2-[5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2-pyridinyl]acetic acid
PubChem CID169472043
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name2-[5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1ccc(C=CCNC(=O)OCc2ccccc2)cn1
InChIInChI=1S/C18H18N2O4/c21-17(22)11-16-9-8-14(12-20-16)7-4-10-19-18(23)24-13-15-5-2-1-3-6-15/h1-9,12H,10-11,13H2,(H,19,23)(H,21,22)
InChIKeyKXMMEOWZSSRFIZ-UHFFFAOYSA-N
XLogP2.65
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyridine-2-carboxylate
CID 169472039
benzyl N-(3-pyrimidin-5-ylprop-2-enyl)carbamate
CID 169470986
benzyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471202
benzyl N-[3-(4-ethenylphenyl)prop-2-enyl]carbamate
CID 169471136
benzyl N-[3-[4-(methylamino)phenyl]prop-2-enyl]carbamate
CID 169471327
2-[5-(phenylmethoxycarbonylamino)-2-pyridinyl]acetic acid
CID 107338260
benzyl N-[3-(2-pyrrolidin-1-ylpyrimidin-5-yl)prop-2-enyl]carbamate
CID 169472385
benzyl N-[3-(3-chloroquinoxalin-6-yl)prop-2-enyl]carbamate
CID 169472338
benzyl N-[3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471444
benzyl N-[3-(3,5-difluorophenyl)prop-2-enyl]carbamate
CID 169471167
benzyl N-[3-(5-methyl-2-pyridinyl)prop-2-enyl]carbamate
CID 169471077
benzyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate
CID 169471954

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2-pyridinyl]acetic acid (CID 169472043) is 2-[5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2-pyridinyl]acetic acid is O=C(O)Cc1ccc(C=CCNC(=O)OCc2ccccc2)cn1.
What is the InChIKey of 2-[5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2-pyridinyl]acetic acid?
The InChIKey is KXMMEOWZSSRFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c21-17(22)11-16-9-8-14(12-20-16)7-4-10-19-18(23)24-13-15-5-2-1-3-6-15/h1-9,12H,10-11,13H2,(H,19,23)(H,21,22).
What are the key properties of 2-[5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2-pyridinyl]acetic acid?
2-[5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2-pyridinyl]acetic acid has a molecular weight of 326.35 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2-pyridinyl]acetic acid is sourced from PubChem (CID 169472043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).