tert-butyl (2S,3S)-5-hydroxy-3-[(1-hydroxycyclopropyl)methyl]-2-(methoxycarbonylamino)pentanoate

C15H27NO6 — CID 134962149

IUPACtert-butyl (2S,3S)-5-hydroxy-3-[(1-hydroxycyclopropyl)methyl]-2-(methoxycarbonylamino)pentanoate
SMILESCOC(=O)N[C@H](C(=O)OC(C)(C)C)[C@@H](CCO)CC1(O)CC1
InChIInChI=1S/C15H27NO6/c1-14(2,3)22-12(18)11(16-13(19)21-4)10(5-8-17)9-15(20)6-7-15/h10-11,17,20H,5-9H2,1-4H3,(H,16,19)/t10-,11-/m0/s1
InChIKeyFQLATXHKWOTGQN-QWRGUYRKSA-N
MW317.38 g/mol
LogP0.97
Rot. Bonds7

About tert-butyl (2S,3S)-5-hydroxy-3-[(1-hydroxycyclopropyl)methyl]-2-(methoxycarbonylamino)pentanoate

tert-butyl (2S,3S)-5-hydroxy-3-[(1-hydroxycyclopropyl)methyl]-2-(methoxycarbonylamino)pentanoate (PubChem CID 134962149) has the molecular formula C15H27NO6 and a molecular weight of 317.38 g/mol. Its IUPAC name is tert-butyl (2S,3S)-5-hydroxy-3-[(1-hydroxycyclopropyl)methyl]-2-(methoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-5-hydroxy-3-[(1-hydroxycyclopropyl)methyl]-2-(methoxycarbonylamino)pentanoate
PubChem CID134962149
Molecular FormulaC15H27NO6
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC Nametert-butyl (2S,3S)-5-hydroxy-3-[(1-hydroxycyclopropyl)methyl]-2-(methoxycarbonylamino)pentanoate
SMILESCOC(=O)N[C@H](C(=O)OC(C)(C)C)[C@@H](CCO)CC1(O)CC1
InChIInChI=1S/C15H27NO6/c1-14(2,3)22-12(18)11(16-13(19)21-4)10(5-8-17)9-15(20)6-7-15/h10-11,17,20H,5-9H2,1-4H3,(H,16,19)/t10-,11-/m0/s1
InChIKeyFQLATXHKWOTGQN-QWRGUYRKSA-N
XLogP0.97
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-5-hydroxy-3-[(1-hydroxycyclopropyl)methyl]-2-(methoxycarbonylamino)pentanoate?
The IUPAC name of tert-butyl (2S,3S)-5-hydroxy-3-[(1-hydroxycyclopropyl)methyl]-2-(methoxycarbonylamino)pentanoate (CID 134962149) is tert-butyl (2S,3S)-5-hydroxy-3-[(1-hydroxycyclopropyl)methyl]-2-(methoxycarbonylamino)pentanoate.
What is the SMILES notation for tert-butyl (2S,3S)-5-hydroxy-3-[(1-hydroxycyclopropyl)methyl]-2-(methoxycarbonylamino)pentanoate?
The canonical SMILES for tert-butyl (2S,3S)-5-hydroxy-3-[(1-hydroxycyclopropyl)methyl]-2-(methoxycarbonylamino)pentanoate is COC(=O)N[C@H](C(=O)OC(C)(C)C)[C@@H](CCO)CC1(O)CC1.
What is the InChIKey of tert-butyl (2S,3S)-5-hydroxy-3-[(1-hydroxycyclopropyl)methyl]-2-(methoxycarbonylamino)pentanoate?
The InChIKey is FQLATXHKWOTGQN-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H27NO6/c1-14(2,3)22-12(18)11(16-13(19)21-4)10(5-8-17)9-15(20)6-7-15/h10-11,17,20H,5-9H2,1-4H3,(H,16,19)/t10-,11-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-5-hydroxy-3-[(1-hydroxycyclopropyl)methyl]-2-(methoxycarbonylamino)pentanoate?
tert-butyl (2S,3S)-5-hydroxy-3-[(1-hydroxycyclopropyl)methyl]-2-(methoxycarbonylamino)pentanoate has a molecular weight of 317.38 g/mol, XLogP of 0.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-5-hydroxy-3-[(1-hydroxycyclopropyl)methyl]-2-(methoxycarbonylamino)pentanoate is sourced from PubChem (CID 134962149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).