tert-butyl N-methyl-N-[2-[methyl-[(2S)-2-methyl-4-phenylmethoxypent-4-enoyl]amino]ethyl]carbamate

C22H34N2O4 — CID 163823018

IUPACtert-butyl N-methyl-N-[2-[methyl-[(2S)-2-methyl-4-phenylmethoxypent-4-enoyl]amino]ethyl]carbamate
SMILESC=C(C[C@H](C)C(=O)N(C)CCN(C)C(=O)OC(C)(C)C)OCc1ccccc1
InChIInChI=1S/C22H34N2O4/c1-17(15-18(2)27-16-19-11-9-8-10-12-19)20(25)23(6)13-14-24(7)21(26)28-22(3,4)5/h8-12,17H,2,13-16H2,1,3-7H3/t17-/m0/s1
InChIKeyNXAOXVSOBCQNHY-KRWDZBQOSA-N
MW390.52 g/mol
LogP4.07
Rot. Bonds9

About tert-butyl N-methyl-N-[2-[methyl-[(2S)-2-methyl-4-phenylmethoxypent-4-enoyl]amino]ethyl]carbamate

tert-butyl N-methyl-N-[2-[methyl-[(2S)-2-methyl-4-phenylmethoxypent-4-enoyl]amino]ethyl]carbamate (PubChem CID 163823018) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[methyl-[(2S)-2-methyl-4-phenylmethoxypent-4-enoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[methyl-[(2S)-2-methyl-4-phenylmethoxypent-4-enoyl]amino]ethyl]carbamate
PubChem CID163823018
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Nametert-butyl N-methyl-N-[2-[methyl-[(2S)-2-methyl-4-phenylmethoxypent-4-enoyl]amino]ethyl]carbamate
SMILESC=C(C[C@H](C)C(=O)N(C)CCN(C)C(=O)OC(C)(C)C)OCc1ccccc1
InChIInChI=1S/C22H34N2O4/c1-17(15-18(2)27-16-19-11-9-8-10-12-19)20(25)23(6)13-14-24(7)21(26)28-22(3,4)5/h8-12,17H,2,13-16H2,1,3-7H3/t17-/m0/s1
InChIKeyNXAOXVSOBCQNHY-KRWDZBQOSA-N
XLogP4.07
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate
CID 18988027
benzyl (2S)-2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate
CID 22858686
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 90122937
tert-butyl N-methyl-N-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]carbamate
CID 59008207
(1-oxo-1-phenylmethoxypropan-2-yl) (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 122703485
methyl (2S)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 66652292
(2S)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 135236648
benzyl N-[2-[[2,2-dimethyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoyl]-methylamino]ethyl]-N-methylcarbamate
CID 59256369
benzyl N-[2-[(3-chloro-2,2-dimethyl-3-oxopropanoyl)-methylamino]ethyl]-N-methylcarbamate
CID 59256379
benzyl (3R)-4-[methoxy(methyl)amino]-3-methyl-4-oxobutanoate
CID 58120009

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[methyl-[(2S)-2-methyl-4-phenylmethoxypent-4-enoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[methyl-[(2S)-2-methyl-4-phenylmethoxypent-4-enoyl]amino]ethyl]carbamate (CID 163823018) is tert-butyl N-methyl-N-[2-[methyl-[(2S)-2-methyl-4-phenylmethoxypent-4-enoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[methyl-[(2S)-2-methyl-4-phenylmethoxypent-4-enoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[methyl-[(2S)-2-methyl-4-phenylmethoxypent-4-enoyl]amino]ethyl]carbamate is C=C(C[C@H](C)C(=O)N(C)CCN(C)C(=O)OC(C)(C)C)OCc1ccccc1.
What is the InChIKey of tert-butyl N-methyl-N-[2-[methyl-[(2S)-2-methyl-4-phenylmethoxypent-4-enoyl]amino]ethyl]carbamate?
The InChIKey is NXAOXVSOBCQNHY-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-17(15-18(2)27-16-19-11-9-8-10-12-19)20(25)23(6)13-14-24(7)21(26)28-22(3,4)5/h8-12,17H,2,13-16H2,1,3-7H3/t17-/m0/s1.
What are the key properties of tert-butyl N-methyl-N-[2-[methyl-[(2S)-2-methyl-4-phenylmethoxypent-4-enoyl]amino]ethyl]carbamate?
tert-butyl N-methyl-N-[2-[methyl-[(2S)-2-methyl-4-phenylmethoxypent-4-enoyl]amino]ethyl]carbamate has a molecular weight of 390.52 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[methyl-[(2S)-2-methyl-4-phenylmethoxypent-4-enoyl]amino]ethyl]carbamate is sourced from PubChem (CID 163823018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).