tert-butyl N-[1-[[2-(2-methylidenebut-3-enoxycarbonylamino)-3-phenylpropyl]amino]-1-oxopropan-2-yl]carbamate

C23H33N3O5 — CID 123491008

IUPACtert-butyl N-[1-[[2-(2-methylidenebut-3-enoxycarbonylamino)-3-phenylpropyl]amino]-1-oxopropan-2-yl]carbamate
SMILESC=CC(=C)COC(=O)NC(CNC(=O)C(C)NC(=O)OC(C)(C)C)Cc1ccccc1
InChIInChI=1S/C23H33N3O5/c1-7-16(2)15-30-21(28)26-19(13-18-11-9-8-10-12-18)14-24-20(27)17(3)25-22(29)31-23(4,5)6/h7-12,17,19H,1-2,13-15H2,3-6H3,(H,24,27)(H,25,29)(H,26,28)
InChIKeyCFFZCAMTTKMOGG-UHFFFAOYSA-N
MW431.53 g/mol
LogP3.10
Rot. Bonds10

About tert-butyl N-[1-[[2-(2-methylidenebut-3-enoxycarbonylamino)-3-phenylpropyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(2-methylidenebut-3-enoxycarbonylamino)-3-phenylpropyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 123491008) has the molecular formula C23H33N3O5 and a molecular weight of 431.53 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-methylidenebut-3-enoxycarbonylamino)-3-phenylpropyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(2-methylidenebut-3-enoxycarbonylamino)-3-phenylpropyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID123491008
Molecular FormulaC23H33N3O5
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC Nametert-butyl N-[1-[[2-(2-methylidenebut-3-enoxycarbonylamino)-3-phenylpropyl]amino]-1-oxopropan-2-yl]carbamate
SMILESC=CC(=C)COC(=O)NC(CNC(=O)C(C)NC(=O)OC(C)(C)C)Cc1ccccc1
InChIInChI=1S/C23H33N3O5/c1-7-16(2)15-30-21(28)26-19(13-18-11-9-8-10-12-18)14-24-20(27)17(3)25-22(29)31-23(4,5)6/h7-12,17,19H,1-2,13-15H2,3-6H3,(H,24,27)(H,25,29)(H,26,28)
InChIKeyCFFZCAMTTKMOGG-UHFFFAOYSA-N
XLogP3.10
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[1-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropyl]amino]-1-oxopropan-2-yl]carbamate
CID 123366231
benzyl N-[1-[2-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-3-phenylpropan-2-yl]carbamate
CID 77270018
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]carbamothioylamino]propanoic acid
CID 101484117
benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 10980600
tert-butyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 14136105
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11349880
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
tert-butyl N-[(2R)-1-methoxy-3-phenylpropan-2-yl]carbamate
CID 162715602
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoate
CID 15601609
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentan-2-yl]carbamic acid
CID 69442567
tert-butyl N-[(2S)-4-oxo-1-phenylbutan-2-yl]carbamate
CID 10015626

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2-methylidenebut-3-enoxycarbonylamino)-3-phenylpropyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(2-methylidenebut-3-enoxycarbonylamino)-3-phenylpropyl]amino]-1-oxopropan-2-yl]carbamate (CID 123491008) is tert-butyl N-[1-[[2-(2-methylidenebut-3-enoxycarbonylamino)-3-phenylpropyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(2-methylidenebut-3-enoxycarbonylamino)-3-phenylpropyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(2-methylidenebut-3-enoxycarbonylamino)-3-phenylpropyl]amino]-1-oxopropan-2-yl]carbamate is C=CC(=C)COC(=O)NC(CNC(=O)C(C)NC(=O)OC(C)(C)C)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[1-[[2-(2-methylidenebut-3-enoxycarbonylamino)-3-phenylpropyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is CFFZCAMTTKMOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O5/c1-7-16(2)15-30-21(28)26-19(13-18-11-9-8-10-12-18)14-24-20(27)17(3)25-22(29)31-23(4,5)6/h7-12,17,19H,1-2,13-15H2,3-6H3,(H,24,27)(H,25,29)(H,26,28).
What are the key properties of tert-butyl N-[1-[[2-(2-methylidenebut-3-enoxycarbonylamino)-3-phenylpropyl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(2-methylidenebut-3-enoxycarbonylamino)-3-phenylpropyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 431.53 g/mol, XLogP of 3.10, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(2-methylidenebut-3-enoxycarbonylamino)-3-phenylpropyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 123491008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).