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

C23H30N2O5S — CID 134295878

IUPAC[(1R,2S)-1-(2-methylpropylsulfanyl)-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(SCC(C)C)c2ccccc2)c1O
InChIInChI=1S/C23H30N2O5S/c1-14(2)13-31-21(17-9-7-6-8-10-17)16(4)30-23(28)15(3)25-22(27)19-20(26)18(29-5)11-12-24-19/h6-12,14-16,21,26H,13H2,1-5H3,(H,25,27)/t15-,16-,21?/m0/s1
InChIKeyDMVPSNSYACRZHA-MBFMUOJQSA-N
MW446.57 g/mol
LogP3.98
Rot. Bonds10

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

[(1R,2S)-1-(2-methylpropylsulfanyl)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 134295878) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is [(1R,2S)-1-(2-methylpropylsulfanyl)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[(1R,2S)-1-(2-methylpropylsulfanyl)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
PubChem CID134295878
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Name[(1R,2S)-1-(2-methylpropylsulfanyl)-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(SCC(C)C)c2ccccc2)c1O
InChIInChI=1S/C23H30N2O5S/c1-14(2)13-31-21(17-9-7-6-8-10-17)16(4)30-23(28)15(3)25-22(27)19-20(26)18(29-5)11-12-24-19/h6-12,14-16,21,26H,13H2,1-5H3,(H,25,27)/t15-,16-,21?/m0/s1
InChIKeyDMVPSNSYACRZHA-MBFMUOJQSA-N
XLogP3.98
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(1S,2S)-1-methoxy-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462029
[(1R,2S)-1-phenoxy-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462079
[(2S)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 146589882
[(1S,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462031
3-pyridin-3-ylbutan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 175020711
[(2S,3R)-4-(4-chlorophenyl)-3-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462956
[(1R,2S)-1-(2-chlorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462239
[(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462035
[(2S,3R)-4-naphthalen-2-yl-3-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462863
[(2S,3R)-3-phenoxy-4-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466517
3-thiophen-2-ylbutan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 138538773
[(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121463585

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(2-methylpropylsulfanyl)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The IUPAC name of [(1R,2S)-1-(2-methylpropylsulfanyl)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 134295878) is [(1R,2S)-1-(2-methylpropylsulfanyl)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.
What is the SMILES notation for [(1R,2S)-1-(2-methylpropylsulfanyl)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The canonical SMILES for [(1R,2S)-1-(2-methylpropylsulfanyl)-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(SCC(C)C)c2ccccc2)c1O.
What is the InChIKey of [(1R,2S)-1-(2-methylpropylsulfanyl)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The InChIKey is DMVPSNSYACRZHA-MBFMUOJQSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-14(2)13-31-21(17-9-7-6-8-10-17)16(4)30-23(28)15(3)25-22(27)19-20(26)18(29-5)11-12-24-19/h6-12,14-16,21,26H,13H2,1-5H3,(H,25,27)/t15-,16-,21?/m0/s1.
What are the key properties of [(1R,2S)-1-(2-methylpropylsulfanyl)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
[(1R,2S)-1-(2-methylpropylsulfanyl)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 446.57 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-(2-methylpropylsulfanyl)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 134295878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).