tert-butyl N-[(2S,3S,4Z)-3-hydroxy-1-phenylhepta-4,6-dien-2-yl]carbamate

C18H25NO3 — CID 102412244

IUPACtert-butyl N-[(2S,3S,4Z)-3-hydroxy-1-phenylhepta-4,6-dien-2-yl]carbamate
SMILESC=C/C=C\[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO3/c1-5-6-12-16(20)15(13-14-10-8-7-9-11-14)19-17(21)22-18(2,3)4/h5-12,15-16,20H,1,13H2,2-4H3,(H,19,21)/b12-6-/t15-,16-/m0/s1
InChIKeyLGVUKUICALPCEU-BDZIDZOKSA-N
MW303.40 g/mol
LogP3.23
Rot. Bonds6

About tert-butyl N-[(2S,3S,4Z)-3-hydroxy-1-phenylhepta-4,6-dien-2-yl]carbamate

tert-butyl N-[(2S,3S,4Z)-3-hydroxy-1-phenylhepta-4,6-dien-2-yl]carbamate (PubChem CID 102412244) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,4Z)-3-hydroxy-1-phenylhepta-4,6-dien-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,4Z)-3-hydroxy-1-phenylhepta-4,6-dien-2-yl]carbamate
PubChem CID102412244
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nametert-butyl N-[(2S,3S,4Z)-3-hydroxy-1-phenylhepta-4,6-dien-2-yl]carbamate
SMILESC=C/C=C\[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO3/c1-5-6-12-16(20)15(13-14-10-8-7-9-11-14)19-17(21)22-18(2,3)4/h5-12,15-16,20H,1,13H2,2-4H3,(H,19,21)/b12-6-/t15-,16-/m0/s1
InChIKeyLGVUKUICALPCEU-BDZIDZOKSA-N
XLogP3.23
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Di-Tert-Butyl {iminobis[(2s,3s)-3-Hydroxy-1-Phenylbutane-4,2-Diyl]}biscarbamate
CID 447617
propan-2-yl N-[(2S,3R)-3-hydroxy-4-{[(2R,3S)-2-hydroxy-4-phenyl-3-{[(propan-2-yloxy)carbonyl]amino}butyl]amino}-1-phenylbutan-2-yl]carbamate
CID 455715
tert-butyl N-[(2S,3R)-4-{[(2R,3S)-3-{[(tert-butylsulfanyl)carbonyl]amino}-2-hydroxy-4-phenylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 455717
tert-butyl N-[(2S,3R)-4-{[(2R,3S)-3-[(tert-butylcarbamoyl)amino]-2-hydroxy-4-phenylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 455718
L-Iditol, 1,2,5,6-tetradeoxy-2,5-bis(((1,1-dimethylethoxy)carbonyl)amino)-1,6-diphenyl-
CID 452451
L-Altritol, 1,2,5,6-tetradeoxy-2,5-bis(((1,1-dimethylethoxy)carbonyl)amino)-1,6-diphenyl-
CID 452453
tert-butyl N-[(1S,2S,4S)-1-benzyl-4-(tert-butoxycarbonylamino)-2-hydroxy-5-phenyl-pentyl]carbamate
CID 454384
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 2733675
benzyl N-((2S)-1-hydroxybutan-2-yl)carbamate
CID 10263004
2,2-dimethylpropyl N-[(2S,3R)-4-{[(2R,3S)-3-{[(2,2-dimethylpropoxy)carbonyl]amino}-2-hydroxy-4-phenylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 455716
tert-butyl N-[(2S,3R)-4-{[(2R,3S)-3-(3,3-dimethylbutanamido)-2-hydroxy-4-phenylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 455719
tert-butyl N-[(2S,3R)-4-{[(2R,3S)-3-{[(tert-butoxy)carbonyl](methyl)amino}-2-hydroxy-4-phenylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 455720

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,4Z)-3-hydroxy-1-phenylhepta-4,6-dien-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,4Z)-3-hydroxy-1-phenylhepta-4,6-dien-2-yl]carbamate (CID 102412244) is tert-butyl N-[(2S,3S,4Z)-3-hydroxy-1-phenylhepta-4,6-dien-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,4Z)-3-hydroxy-1-phenylhepta-4,6-dien-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,4Z)-3-hydroxy-1-phenylhepta-4,6-dien-2-yl]carbamate is C=C/C=C\[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S,4Z)-3-hydroxy-1-phenylhepta-4,6-dien-2-yl]carbamate?
The InChIKey is LGVUKUICALPCEU-BDZIDZOKSA-N. The full InChI is InChI=1S/C18H25NO3/c1-5-6-12-16(20)15(13-14-10-8-7-9-11-14)19-17(21)22-18(2,3)4/h5-12,15-16,20H,1,13H2,2-4H3,(H,19,21)/b12-6-/t15-,16-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S,4Z)-3-hydroxy-1-phenylhepta-4,6-dien-2-yl]carbamate?
tert-butyl N-[(2S,3S,4Z)-3-hydroxy-1-phenylhepta-4,6-dien-2-yl]carbamate has a molecular weight of 303.40 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,4Z)-3-hydroxy-1-phenylhepta-4,6-dien-2-yl]carbamate is sourced from PubChem (CID 102412244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).