methyl (2S)-2-[propoxy(propoxycarbonyl)amino]-3-pyridin-4-ylpropanoate

C16H24N2O5 — CID 87516670

IUPACmethyl (2S)-2-[propoxy(propoxycarbonyl)amino]-3-pyridin-4-ylpropanoate
SMILESCCCOC(=O)N(OCCC)[C@@H](Cc1ccncc1)C(=O)OC
InChIInChI=1S/C16H24N2O5/c1-4-10-22-16(20)18(23-11-5-2)14(15(19)21-3)12-13-6-8-17-9-7-13/h6-9,14H,4-5,10-12H2,1-3H3/t14-/m0/s1
InChIKeyGSBNJSFKJUXPFX-AWEZNQCLSA-N
MW324.38 g/mol
LogP2.36
Rot. Bonds9

About methyl (2S)-2-[propoxy(propoxycarbonyl)amino]-3-pyridin-4-ylpropanoate

methyl (2S)-2-[propoxy(propoxycarbonyl)amino]-3-pyridin-4-ylpropanoate (PubChem CID 87516670) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is methyl (2S)-2-[propoxy(propoxycarbonyl)amino]-3-pyridin-4-ylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[propoxy(propoxycarbonyl)amino]-3-pyridin-4-ylpropanoate
PubChem CID87516670
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Namemethyl (2S)-2-[propoxy(propoxycarbonyl)amino]-3-pyridin-4-ylpropanoate
SMILESCCCOC(=O)N(OCCC)[C@@H](Cc1ccncc1)C(=O)OC
InChIInChI=1S/C16H24N2O5/c1-4-10-22-16(20)18(23-11-5-2)14(15(19)21-3)12-13-6-8-17-9-7-13/h6-9,14H,4-5,10-12H2,1-3H3/t14-/m0/s1
InChIKeyGSBNJSFKJUXPFX-AWEZNQCLSA-N
XLogP2.36
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[ethyl(pyridin-4-ylmethyl)amino]hexanoate
CID 112548725
ethyl 2-methyl-3-pyridin-4-ylpropanoate
CID 22939399
methyl (2S)-2-(methoxycarbonylamino)-3-pyridin-4-ylpropanoate
CID 169081526
methyl (2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoate
CID 66719580
diethyl 2-(pyridin-4-ylmethyl)butanedioate
CID 14982424
propyl N-[4-[(3,4-dihydroxy-1-pyridin-4-yloctan-2-yl)carbamoyl]-1,3-oxazol-2-yl]-N-methylcarbamate
CID 142195417
methyl 2-(pyridin-4-ylmethoxy)propanoate
CID 83213951
methyl 2-methyl-3-oxo-4-pyridin-4-ylbutanoate
CID 62551773
methyl (2S)-2-(pyridin-4-ylmethylamino)propanoate
CID 43230288
(2S)-2-[bis(butoxycarbonyl)amino]-3-phenylpropanoic acid
CID 91610686
ethyl 2-propan-2-yloxy-3-pyridin-4-ylpropanoate
CID 22494133
methyl 2-methyl-3-[methyl(pyridin-4-ylmethyl)amino]butanoate
CID 79406364

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[propoxy(propoxycarbonyl)amino]-3-pyridin-4-ylpropanoate?
The IUPAC name of methyl (2S)-2-[propoxy(propoxycarbonyl)amino]-3-pyridin-4-ylpropanoate (CID 87516670) is methyl (2S)-2-[propoxy(propoxycarbonyl)amino]-3-pyridin-4-ylpropanoate.
What is the SMILES notation for methyl (2S)-2-[propoxy(propoxycarbonyl)amino]-3-pyridin-4-ylpropanoate?
The canonical SMILES for methyl (2S)-2-[propoxy(propoxycarbonyl)amino]-3-pyridin-4-ylpropanoate is CCCOC(=O)N(OCCC)[C@@H](Cc1ccncc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[propoxy(propoxycarbonyl)amino]-3-pyridin-4-ylpropanoate?
The InChIKey is GSBNJSFKJUXPFX-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-4-10-22-16(20)18(23-11-5-2)14(15(19)21-3)12-13-6-8-17-9-7-13/h6-9,14H,4-5,10-12H2,1-3H3/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[propoxy(propoxycarbonyl)amino]-3-pyridin-4-ylpropanoate?
methyl (2S)-2-[propoxy(propoxycarbonyl)amino]-3-pyridin-4-ylpropanoate has a molecular weight of 324.38 g/mol, XLogP of 2.36, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[propoxy(propoxycarbonyl)amino]-3-pyridin-4-ylpropanoate is sourced from PubChem (CID 87516670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).