[(1R,2S)-1-(2-chlorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C25H25ClN2O6 — CID 121462239

IUPAC[(1R,2S)-1-(2-chlorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(Oc2ccccc2Cl)c2ccccc2)c1O
InChIInChI=1S/C25H25ClN2O6/c1-15(28-24(30)21-22(29)20(32-3)13-14-27-21)25(31)33-16(2)23(17-9-5-4-6-10-17)34-19-12-8-7-11-18(19)26/h4-16,23,29H,1-3H3,(H,28,30)/t15-,16-,23?/m0/s1
InChIKeyXOTJLZUPAQTTQN-XCUTYXLRSA-N
MW484.94 g/mol
LogP4.32
Rot. Bonds9

About [(1R,2S)-1-(2-chlorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

[(1R,2S)-1-(2-chlorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 121462239) has the molecular formula C25H25ClN2O6 and a molecular weight of 484.94 g/mol. Its IUPAC name is [(1R,2S)-1-(2-chlorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[(1R,2S)-1-(2-chlorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
PubChem CID121462239
Molecular FormulaC25H25ClN2O6
Molecular Weight484.94 g/mol
Exact Mass484.14
IUPAC Name[(1R,2S)-1-(2-chlorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(Oc2ccccc2Cl)c2ccccc2)c1O
InChIInChI=1S/C25H25ClN2O6/c1-15(28-24(30)21-22(29)20(32-3)13-14-27-21)25(31)33-16(2)23(17-9-5-4-6-10-17)34-19-12-8-7-11-18(19)26/h4-16,23,29H,1-3H3,(H,28,30)/t15-,16-,23?/m0/s1
InChIKeyXOTJLZUPAQTTQN-XCUTYXLRSA-N
XLogP4.32
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.94
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(1R,2S)-1-phenoxy-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462079
[(1S,2S)-1-methoxy-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462029
[(1R,2S)-1-(4-methylphenyl)-1-phenoxypropan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121457535
[(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462035
[(1S,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462031
[(2S,3R)-4-(4-chlorophenyl)-3-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462956
[(2S)-1-phenoxy-1-(1,3-thiazol-2-yl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462178
[(1R,2S)-1-(2-methylpropylsulfanyl)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 134295878
3-pyridin-3-ylbutan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 175020711
[(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121463585
[(2R,3R)-3-(4-fluorophenyl)butan-2-yl] (2R)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139472781
[(2S,3R)-3-(4-chloro-3-methoxyphenoxy)-5-methylhexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466748

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(2-chlorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The IUPAC name of [(1R,2S)-1-(2-chlorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 121462239) is [(1R,2S)-1-(2-chlorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.
What is the SMILES notation for [(1R,2S)-1-(2-chlorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The canonical SMILES for [(1R,2S)-1-(2-chlorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(Oc2ccccc2Cl)c2ccccc2)c1O.
What is the InChIKey of [(1R,2S)-1-(2-chlorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The InChIKey is XOTJLZUPAQTTQN-XCUTYXLRSA-N. The full InChI is InChI=1S/C25H25ClN2O6/c1-15(28-24(30)21-22(29)20(32-3)13-14-27-21)25(31)33-16(2)23(17-9-5-4-6-10-17)34-19-12-8-7-11-18(19)26/h4-16,23,29H,1-3H3,(H,28,30)/t15-,16-,23?/m0/s1.
What are the key properties of [(1R,2S)-1-(2-chlorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
[(1R,2S)-1-(2-chlorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 484.94 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-(2-chlorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 121462239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).