benzyl (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate

C20H24N2O5 — CID 91755272

IUPACbenzyl (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccncc1)[C@@H](O)C(=O)OCc1ccccc1
InChIInChI=1S/C20H24N2O5/c1-20(2,3)27-19(25)22-16(15-9-11-21-12-10-15)17(23)18(24)26-13-14-7-5-4-6-8-14/h4-12,16-17,23H,13H2,1-3H3,(H,22,25)/t16-,17+/m0/s1
InChIKeyXEYZJJQCZQQLNN-DLBZAZTESA-N
MW372.42 g/mol
LogP2.75
Rot. Bonds6

About benzyl (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate

benzyl (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate (PubChem CID 91755272) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is benzyl (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate.

Molecular Properties

Compound Namebenzyl (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate
PubChem CID91755272
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Namebenzyl (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccncc1)[C@@H](O)C(=O)OCc1ccccc1
InChIInChI=1S/C20H24N2O5/c1-20(2,3)27-19(25)22-16(15-9-11-21-12-10-15)17(23)18(24)26-13-14-7-5-4-6-8-14/h4-12,16-17,23H,13H2,1-3H3,(H,22,25)/t16-,17+/m0/s1
InChIKeyXEYZJJQCZQQLNN-DLBZAZTESA-N
XLogP2.75
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate with MolForge

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Related Compounds

dibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 102184281
tert-butyl 4-(phenylmethoxycarbonylamino)-4-pyridin-4-ylbutanoate
CID 132512694
ethyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 139832996
methyl (3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 22865507
methyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 15837581
benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 138971516
(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 7010686
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;zinc
CID 59740969
4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate
CID 167202522
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate?
The IUPAC name of benzyl (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate (CID 91755272) is benzyl (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate.
What is the SMILES notation for benzyl (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate?
The canonical SMILES for benzyl (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate is CC(C)(C)OC(=O)N[C@@H](c1ccncc1)[C@@H](O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate?
The InChIKey is XEYZJJQCZQQLNN-DLBZAZTESA-N. The full InChI is InChI=1S/C20H24N2O5/c1-20(2,3)27-19(25)22-16(15-9-11-21-12-10-15)17(23)18(24)26-13-14-7-5-4-6-8-14/h4-12,16-17,23H,13H2,1-3H3,(H,22,25)/t16-,17+/m0/s1.
What are the key properties of benzyl (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate?
benzyl (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate has a molecular weight of 372.42 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate is sourced from PubChem (CID 91755272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).