tert-butyl (4S,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate

C19H27NO5 — CID 10807720

IUPACtert-butyl (4S,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate
SMILESC=C(C[C@H](O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO5/c1-13(17(22)25-19(3,4)5)11-16(21)14(2)20-18(23)24-12-15-9-7-6-8-10-15/h6-10,14,16,21H,1,11-12H2,2-5H3,(H,20,23)/t14-,16-/m0/s1
InChIKeyWJNINSDPTZYUDV-HOCLYGCPSA-N
MW349.43 g/mol
LogP2.95
Rot. Bonds7

About tert-butyl (4S,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate

tert-butyl (4S,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 10807720) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is tert-butyl (4S,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate
PubChem CID10807720
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Nametert-butyl (4S,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate
SMILESC=C(C[C@H](O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO5/c1-13(17(22)25-19(3,4)5)11-16(21)14(2)20-18(23)24-12-15-9-7-6-8-10-15/h6-10,14,16,21H,1,11-12H2,2-5H3,(H,20,23)/t14-,16-/m0/s1
InChIKeyWJNINSDPTZYUDV-HOCLYGCPSA-N
XLogP2.95
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (4R,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate
CID 10804650
(3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 70496555
tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate
CID 91448999
benzyl N-(3-hydroxy-5-methylhexan-2-yl)carbamate
CID 20577893
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
methyl (4R,5S)-4-hydroxy-7-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)octanoate
CID 10760235
tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
tert-butyl (2S,3R)-5-bromo-3-methyl-2-(phenylmethoxycarbonylamino)hex-5-enoate
CID 101220368
tert-butyl N-[(2R,3S)-3-hydroxy-4-phenylbutan-2-yl]carbamate
CID 96581873
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of tert-butyl (4S,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate (CID 10807720) is tert-butyl (4S,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for tert-butyl (4S,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for tert-butyl (4S,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate is C=C(C[C@H](O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is WJNINSDPTZYUDV-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H27NO5/c1-13(17(22)25-19(3,4)5)11-16(21)14(2)20-18(23)24-12-15-9-7-6-8-10-15/h6-10,14,16,21H,1,11-12H2,2-5H3,(H,20,23)/t14-,16-/m0/s1.
What are the key properties of tert-butyl (4S,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate?
tert-butyl (4S,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 349.43 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 10807720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).