tert-butyl 2-hydroxy-4-(1-hydroxycyclobutyl)-3-(phenylmethoxycarbonylamino)butanoate

C20H29NO6 — CID 58909013

IUPACtert-butyl 2-hydroxy-4-(1-hydroxycyclobutyl)-3-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)(C)OC(=O)C(O)C(CC1(O)CCC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H29NO6/c1-19(2,3)27-17(23)16(22)15(12-20(25)10-7-11-20)21-18(24)26-13-14-8-5-4-6-9-14/h4-6,8-9,15-16,22,25H,7,10-13H2,1-3H3,(H,21,24)
InChIKeyBIRIXWNZQIGPEN-UHFFFAOYSA-N
MW379.45 g/mol
LogP2.29
Rot. Bonds7

About tert-butyl 2-hydroxy-4-(1-hydroxycyclobutyl)-3-(phenylmethoxycarbonylamino)butanoate

tert-butyl 2-hydroxy-4-(1-hydroxycyclobutyl)-3-(phenylmethoxycarbonylamino)butanoate (PubChem CID 58909013) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is tert-butyl 2-hydroxy-4-(1-hydroxycyclobutyl)-3-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Nametert-butyl 2-hydroxy-4-(1-hydroxycyclobutyl)-3-(phenylmethoxycarbonylamino)butanoate
PubChem CID58909013
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Nametert-butyl 2-hydroxy-4-(1-hydroxycyclobutyl)-3-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)(C)OC(=O)C(O)C(CC1(O)CCC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H29NO6/c1-19(2,3)27-17(23)16(22)15(12-20(25)10-7-11-20)21-18(24)26-13-14-8-5-4-6-9-14/h4-6,8-9,15-16,22,25H,7,10-13H2,1-3H3,(H,21,24)
InChIKeyBIRIXWNZQIGPEN-UHFFFAOYSA-N
XLogP2.29
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate
CID 91448999
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
tert-butyl (2R,3S)-2-hydroxy-3-[(1S,2S)-2-methylcyclopropyl]-3-(phenylmethoxycarbonylamino)propanoate
CID 67265797
tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701
(3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 70496555
[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-triphenylphosphanium
CID 57337382
6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate
CID 50994238
benzyl N-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 77305270
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
ethyl (3R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 87252193
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-hydroxy-4-(1-hydroxycyclobutyl)-3-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of tert-butyl 2-hydroxy-4-(1-hydroxycyclobutyl)-3-(phenylmethoxycarbonylamino)butanoate (CID 58909013) is tert-butyl 2-hydroxy-4-(1-hydroxycyclobutyl)-3-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for tert-butyl 2-hydroxy-4-(1-hydroxycyclobutyl)-3-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for tert-butyl 2-hydroxy-4-(1-hydroxycyclobutyl)-3-(phenylmethoxycarbonylamino)butanoate is CC(C)(C)OC(=O)C(O)C(CC1(O)CCC1)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 2-hydroxy-4-(1-hydroxycyclobutyl)-3-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is BIRIXWNZQIGPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO6/c1-19(2,3)27-17(23)16(22)15(12-20(25)10-7-11-20)21-18(24)26-13-14-8-5-4-6-9-14/h4-6,8-9,15-16,22,25H,7,10-13H2,1-3H3,(H,21,24).
What are the key properties of tert-butyl 2-hydroxy-4-(1-hydroxycyclobutyl)-3-(phenylmethoxycarbonylamino)butanoate?
tert-butyl 2-hydroxy-4-(1-hydroxycyclobutyl)-3-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 379.45 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-hydroxy-4-(1-hydroxycyclobutyl)-3-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 58909013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).