3-[3-[[(6-amino-3-pyridinyl)methoxycarbonylamino]methyl]phenyl]-2-propan-2-yloxypropanoic acid

C20H25N3O5 — CID 69009327

IUPAC3-[3-[[(6-amino-3-pyridinyl)methoxycarbonylamino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCC(C)OC(Cc1cccc(CNC(=O)OCc2ccc(N)nc2)c1)C(=O)O
InChIInChI=1S/C20H25N3O5/c1-13(2)28-17(19(24)25)9-14-4-3-5-15(8-14)10-23-20(26)27-12-16-6-7-18(21)22-11-16/h3-8,11,13,17H,9-10,12H2,1-2H3,(H2,21,22)(H,23,26)(H,24,25)
InChIKeyAHVZVXDCDHTFOB-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.51
Rot. Bonds9

About 3-[3-[[(6-amino-3-pyridinyl)methoxycarbonylamino]methyl]phenyl]-2-propan-2-yloxypropanoic acid

3-[3-[[(6-amino-3-pyridinyl)methoxycarbonylamino]methyl]phenyl]-2-propan-2-yloxypropanoic acid (PubChem CID 69009327) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[3-[[(6-amino-3-pyridinyl)methoxycarbonylamino]methyl]phenyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name3-[3-[[(6-amino-3-pyridinyl)methoxycarbonylamino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
PubChem CID69009327
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name3-[3-[[(6-amino-3-pyridinyl)methoxycarbonylamino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCC(C)OC(Cc1cccc(CNC(=O)OCc2ccc(N)nc2)c1)C(=O)O
InChIInChI=1S/C20H25N3O5/c1-13(2)28-17(19(24)25)9-14-4-3-5-15(8-14)10-23-20(26)27-12-16-6-7-18(21)22-11-16/h3-8,11,13,17H,9-10,12H2,1-2H3,(H2,21,22)(H,23,26)(H,24,25)
InChIKeyAHVZVXDCDHTFOB-UHFFFAOYSA-N
XLogP2.51
TPSA123.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[(4-hydroxy-3-methylphenyl)methoxycarbonylamino]phenyl]-2-propan-2-yloxypropanoic acid
CID 142193246
(3S)-3-propan-2-yloxy-3-[3-[[(4-propan-2-yloxyphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid
CID 69006653
(3S)-3-propan-2-yloxy-3-[3-[[(4-propan-2-ylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid
CID 69006498
(3-ethylphenyl)methyl N-benzylcarbamate
CID 174484716
(4-propan-2-ylphenyl)methyl N-benzylcarbamate
CID 141057085
3-[3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid
CID 142193214
3-[4-[2-(phenylmethoxyamino)prop-1-enoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 91413963
benzyl N-[(3-methoxyphenyl)methyl]carbamate
CID 110779928
3-[3-[3-(3,4-dichlorophenoxy)-2-fluoropropoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 69005913
[3-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-2-methylpropyl] N-benzylcarbamate
CID 121431629
3-(phenylmethoxycarbonylamino)propyl N-[[3-[[3-(phenylmethoxycarbonylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 118581814
methyl (3S)-3-propan-2-yloxy-3-[3-[[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]propanoate
CID 69009652

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(6-amino-3-pyridinyl)methoxycarbonylamino]methyl]phenyl]-2-propan-2-yloxypropanoic acid?
The IUPAC name of 3-[3-[[(6-amino-3-pyridinyl)methoxycarbonylamino]methyl]phenyl]-2-propan-2-yloxypropanoic acid (CID 69009327) is 3-[3-[[(6-amino-3-pyridinyl)methoxycarbonylamino]methyl]phenyl]-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for 3-[3-[[(6-amino-3-pyridinyl)methoxycarbonylamino]methyl]phenyl]-2-propan-2-yloxypropanoic acid?
The canonical SMILES for 3-[3-[[(6-amino-3-pyridinyl)methoxycarbonylamino]methyl]phenyl]-2-propan-2-yloxypropanoic acid is CC(C)OC(Cc1cccc(CNC(=O)OCc2ccc(N)nc2)c1)C(=O)O.
What is the InChIKey of 3-[3-[[(6-amino-3-pyridinyl)methoxycarbonylamino]methyl]phenyl]-2-propan-2-yloxypropanoic acid?
The InChIKey is AHVZVXDCDHTFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-13(2)28-17(19(24)25)9-14-4-3-5-15(8-14)10-23-20(26)27-12-16-6-7-18(21)22-11-16/h3-8,11,13,17H,9-10,12H2,1-2H3,(H2,21,22)(H,23,26)(H,24,25).
What are the key properties of 3-[3-[[(6-amino-3-pyridinyl)methoxycarbonylamino]methyl]phenyl]-2-propan-2-yloxypropanoic acid?
3-[3-[[(6-amino-3-pyridinyl)methoxycarbonylamino]methyl]phenyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 387.44 g/mol, XLogP of 2.51, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(6-amino-3-pyridinyl)methoxycarbonylamino]methyl]phenyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 69009327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).