ethyl (2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)-4-(4-pyridin-3-ylphenyl)butanoate

C25H26N2O5 — CID 58075931

IUPACethyl (2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)-4-(4-pyridin-3-ylphenyl)butanoate
SMILESCCOC(=O)[C@@H](O)[C@@H](Cc1ccc(-c2cccnc2)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H26N2O5/c1-2-31-24(29)23(28)22(27-25(30)32-17-19-7-4-3-5-8-19)15-18-10-12-20(13-11-18)21-9-6-14-26-16-21/h3-14,16,22-23,28H,2,15,17H2,1H3,(H,27,30)/t22-,23+/m1/s1
InChIKeyZAHMEQJKIWRFHN-PKTZIBPZSA-N
MW434.49 g/mol
LogP3.51
Rot. Bonds9

About ethyl (2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)-4-(4-pyridin-3-ylphenyl)butanoate

ethyl (2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)-4-(4-pyridin-3-ylphenyl)butanoate (PubChem CID 58075931) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is ethyl (2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)-4-(4-pyridin-3-ylphenyl)butanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)-4-(4-pyridin-3-ylphenyl)butanoate
PubChem CID58075931
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Nameethyl (2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)-4-(4-pyridin-3-ylphenyl)butanoate
SMILESCCOC(=O)[C@@H](O)[C@@H](Cc1ccc(-c2cccnc2)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H26N2O5/c1-2-31-24(29)23(28)22(27-25(30)32-17-19-7-4-3-5-8-19)15-18-10-12-20(13-11-18)21-9-6-14-26-16-21/h3-14,16,22-23,28H,2,15,17H2,1H3,(H,27,30)/t22-,23+/m1/s1
InChIKeyZAHMEQJKIWRFHN-PKTZIBPZSA-N
XLogP3.51
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
benzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-6-phenyl-1-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamate
CID 86726194
(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
ethyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 139832996
ethyl (2S)-2-hydroxy-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate
CID 90141045
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
(2R,3S)-2-hydroxy-4-(4-methylsulfanylphenyl)-3-(phenylmethoxycarbonylamino)butanoic acid
CID 57125389
benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate
CID 58416941
pyridin-3-ylmethyl N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15234551
[3-ethoxy-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 18668669

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)-4-(4-pyridin-3-ylphenyl)butanoate?
The IUPAC name of ethyl (2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)-4-(4-pyridin-3-ylphenyl)butanoate (CID 58075931) is ethyl (2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)-4-(4-pyridin-3-ylphenyl)butanoate.
What is the SMILES notation for ethyl (2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)-4-(4-pyridin-3-ylphenyl)butanoate?
The canonical SMILES for ethyl (2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)-4-(4-pyridin-3-ylphenyl)butanoate is CCOC(=O)[C@@H](O)[C@@H](Cc1ccc(-c2cccnc2)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)-4-(4-pyridin-3-ylphenyl)butanoate?
The InChIKey is ZAHMEQJKIWRFHN-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-2-31-24(29)23(28)22(27-25(30)32-17-19-7-4-3-5-8-19)15-18-10-12-20(13-11-18)21-9-6-14-26-16-21/h3-14,16,22-23,28H,2,15,17H2,1H3,(H,27,30)/t22-,23+/m1/s1.
What are the key properties of ethyl (2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)-4-(4-pyridin-3-ylphenyl)butanoate?
ethyl (2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)-4-(4-pyridin-3-ylphenyl)butanoate has a molecular weight of 434.49 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)-4-(4-pyridin-3-ylphenyl)butanoate is sourced from PubChem (CID 58075931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).