(2S,3R,4R)-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-methyl-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid

C17H23NO7 — CID 10665752

IUPAC(2S,3R,4R)-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-methyl-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCOC(=O)[C@H](C)[C@@H](NC(=O)OCc1ccccc1)[C@H](C(=O)O)[C@H](C)O
InChIInChI=1S/C17H23NO7/c1-10(16(22)24-3)14(13(11(2)19)15(20)21)18-17(23)25-9-12-7-5-4-6-8-12/h4-8,10-11,13-14,19H,9H2,1-3H3,(H,18,23)(H,20,21)/t10-,11+,13-,14-/m1/s1
InChIKeyQFBAOLKUMDGPOZ-ZMJPVWNMSA-N
MW353.37 g/mol
LogP1.17
Rot. Bonds8

About (2S,3R,4R)-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-methyl-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid

(2S,3R,4R)-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-methyl-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 10665752) has the molecular formula C17H23NO7 and a molecular weight of 353.37 g/mol. Its IUPAC name is (2S,3R,4R)-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-methyl-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,3R,4R)-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-methyl-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID10665752
Molecular FormulaC17H23NO7
Molecular Weight353.37 g/mol
Exact Mass353.15
IUPAC Name(2S,3R,4R)-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-methyl-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCOC(=O)[C@H](C)[C@@H](NC(=O)OCc1ccccc1)[C@H](C(=O)O)[C@H](C)O
InChIInChI=1S/C17H23NO7/c1-10(16(22)24-3)14(13(11(2)19)15(20)21)18-17(23)25-9-12-7-5-4-6-8-12/h4-8,10-11,13-14,19H,9H2,1-3H3,(H,18,23)(H,20,21)/t10-,11+,13-,14-/m1/s1
InChIKeyQFBAOLKUMDGPOZ-ZMJPVWNMSA-N
XLogP1.17
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R)-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-methyl-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid with MolForge

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Related Compounds

N-((Benzyloxy)carbonyl)-L-threonine
CID 88217
5-(Benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}-5-oxopentanoic acid
CID 295483
L-Glutamic acid, N-((1,1-dimethylethoxy)carbonyl)-, 5-(phenylmethyl) ester
CID 83589
5-tert-Butyl N-((phenylmethoxy)carbonyl)-L-glutamate
CID 107472
3-{[(Benzyloxy)carbonyl]amino}butanoic acid
CID 304280
Z-D-Thr-OH
CID 853484
(2S,4R)-2-amino-4-[2-(phenylmethoxycarbonylamino)ethyl]pentanedioic acid
CID 71574836
(3R)-3-(phenylmethoxycarbonylamino)butanoic acid
CID 14221352
N-Deformyl-N-benzyloxycarbonyl Orlistat
CID 14847017
(2S,3R)-Methyl 2-(((benzyloxy)carbonyl)amino)-3-hydroxybutanoate
CID 2733409
2-Benzyloxycarbonylamino-3-hydroxy-butyric acid
CID 433607
Boc-L-beta-Homoaspartic acid
CID 2761513

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-methyl-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (2S,3R,4R)-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-methyl-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid (CID 10665752) is (2S,3R,4R)-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-methyl-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (2S,3R,4R)-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-methyl-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (2S,3R,4R)-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-methyl-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid is COC(=O)[C@H](C)[C@@H](NC(=O)OCc1ccccc1)[C@H](C(=O)O)[C@H](C)O.
What is the InChIKey of (2S,3R,4R)-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-methyl-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is QFBAOLKUMDGPOZ-ZMJPVWNMSA-N. The full InChI is InChI=1S/C17H23NO7/c1-10(16(22)24-3)14(13(11(2)19)15(20)21)18-17(23)25-9-12-7-5-4-6-8-12/h4-8,10-11,13-14,19H,9H2,1-3H3,(H,18,23)(H,20,21)/t10-,11+,13-,14-/m1/s1.
What are the key properties of (2S,3R,4R)-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-methyl-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
(2S,3R,4R)-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-methyl-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 353.37 g/mol, XLogP of 1.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-methyl-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 10665752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).