tert-butyl (2S,5S)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate

C18H26N4O5 — CID 12991721

IUPACtert-butyl (2S,5S)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate
SMILESCC(C)(C)OC(=O)[C@H](CC[C@H](O)CN=[N+]=[N-])NC(=O)OCc1ccccc1
InChIInChI=1S/C18H26N4O5/c1-18(2,3)27-16(24)15(10-9-14(23)11-20-22-19)21-17(25)26-12-13-7-5-4-6-8-13/h4-8,14-15,23H,9-12H2,1-3H3,(H,21,25)/t14-,15-/m0/s1
InChIKeyFZKYHPRMWPLVBB-GJZGRUSLSA-N
MW378.43 g/mol
LogP3.07
Rot. Bonds9

About tert-butyl (2S,5S)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate

tert-butyl (2S,5S)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 12991721) has the molecular formula C18H26N4O5 and a molecular weight of 378.43 g/mol. Its IUPAC name is tert-butyl (2S,5S)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate
PubChem CID12991721
Molecular FormulaC18H26N4O5
Molecular Weight378.43 g/mol
Exact Mass378.19
IUPAC Nametert-butyl (2S,5S)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate
SMILESCC(C)(C)OC(=O)[C@H](CC[C@H](O)CN=[N+]=[N-])NC(=O)OCc1ccccc1
InChIInChI=1S/C18H26N4O5/c1-18(2,3)27-16(24)15(10-9-14(23)11-20-22-19)21-17(25)26-12-13-7-5-4-6-8-13/h4-8,14-15,23H,9-12H2,1-3H3,(H,21,25)/t14-,15-/m0/s1
InChIKeyFZKYHPRMWPLVBB-GJZGRUSLSA-N
XLogP3.07
TPSA133.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 23244641
tert-butyl 2-(phenylmethoxycarbonylamino)-5-sulfanylpentanoate
CID 18957231
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
CID 140830788
tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
CID 67690188
tert-butyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 169435301
tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoate
CID 150767368
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
tert-butyl 4-(methoxymethoxy)-2-(phenylmethoxycarbonylamino)butanoate
CID 141053861
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of tert-butyl (2S,5S)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate (CID 12991721) is tert-butyl (2S,5S)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for tert-butyl (2S,5S)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for tert-butyl (2S,5S)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate is CC(C)(C)OC(=O)[C@H](CC[C@H](O)CN=[N+]=[N-])NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (2S,5S)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is FZKYHPRMWPLVBB-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H26N4O5/c1-18(2,3)27-16(24)15(10-9-14(23)11-20-22-19)21-17(25)26-12-13-7-5-4-6-8-13/h4-8,14-15,23H,9-12H2,1-3H3,(H,21,25)/t14-,15-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate?
tert-butyl (2S,5S)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 378.43 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 12991721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).