tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-methylbutanoyl]amino]hex-3-enyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate

C23H43N3O5 — CID 121445130

IUPACtert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-methylbutanoyl]amino]hex-3-enyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
SMILESCC[C@H](C)C(=O)NCC/C=C\CCNC(=O)[C@H](COC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H43N3O5/c1-9-17(2)19(27)24-14-12-10-11-13-15-25-20(28)18(16-30-22(3,4)5)26-21(29)31-23(6,7)8/h10-11,17-18H,9,12-16H2,1-8H3,(H,24,27)(H,25,28)(H,26,29)/b11-10-/t17-,18-/m0/s1
InChIKeySSNYEUKJFKDRJL-JSSIJEINSA-N
MW441.61 g/mol
LogP3.31
Rot. Bonds12

About tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-methylbutanoyl]amino]hex-3-enyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-methylbutanoyl]amino]hex-3-enyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate (PubChem CID 121445130) has the molecular formula C23H43N3O5 and a molecular weight of 441.61 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-methylbutanoyl]amino]hex-3-enyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-methylbutanoyl]amino]hex-3-enyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
PubChem CID121445130
Molecular FormulaC23H43N3O5
Molecular Weight441.61 g/mol
Exact Mass441.32
IUPAC Nametert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-methylbutanoyl]amino]hex-3-enyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
SMILESCC[C@H](C)C(=O)NCC/C=C\CCNC(=O)[C@H](COC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H43N3O5/c1-9-17(2)19(27)24-14-12-10-11-13-15-25-20(28)18(16-30-22(3,4)5)26-21(29)31-23(6,7)8/h10-11,17-18H,9,12-16H2,1-8H3,(H,24,27)(H,25,28)(H,26,29)/b11-10-/t17-,18-/m0/s1
InChIKeySSNYEUKJFKDRJL-JSSIJEINSA-N
XLogP3.31
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-methylbutanoyl]amino]hex-3-enyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

N-(tert-Butoxycarbonyl)-O-allyl-L-seryl-alpha-aminoisobutyryl-L-valine methyl ester
CID 86671354
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CID 102446174
[(2S)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]-3-oxopropyl] pent-4-enoate
CID 141873294
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 54393367
ethyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 54393368
methyl (2S,3R)-3-[(2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoyl]oxy-2-methylbutanoate
CID 58173199
tert-butyl N-[(2R)-3-hydroxy-1-[[(E)-4-methylpent-2-enyl]amino]-1-oxopropan-2-yl]carbamate
CID 58619944
methyl (4S,7S,9Z,11aS)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3,4,7,8,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a]azocine-4-carboxylate
CID 58741990
3-Acetoxy-N-(N-BOC-(R)-valyl)-1,2,3,6-tetrahydropyridine
CID 68947314
[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,6-dihydro-2H-pyridin-3-yl] acetate
CID 77577667
N-tert-butoxycarbonyl O-allyl L-seryl L-valyl L-valine methyl ester
CID 86671348
N-tert-butoxycarbonyl O-allyl L-seryl L-valyl L-valyl O-allyl L-seryl glycine methyl ester
CID 86671359

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-methylbutanoyl]amino]hex-3-enyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-methylbutanoyl]amino]hex-3-enyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate (CID 121445130) is tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-methylbutanoyl]amino]hex-3-enyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-methylbutanoyl]amino]hex-3-enyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-methylbutanoyl]amino]hex-3-enyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate is CC[C@H](C)C(=O)NCC/C=C\CCNC(=O)[C@H](COC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-methylbutanoyl]amino]hex-3-enyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate?
The InChIKey is SSNYEUKJFKDRJL-JSSIJEINSA-N. The full InChI is InChI=1S/C23H43N3O5/c1-9-17(2)19(27)24-14-12-10-11-13-15-25-20(28)18(16-30-22(3,4)5)26-21(29)31-23(6,7)8/h10-11,17-18H,9,12-16H2,1-8H3,(H,24,27)(H,25,28)(H,26,29)/b11-10-/t17-,18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-methylbutanoyl]amino]hex-3-enyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-methylbutanoyl]amino]hex-3-enyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate has a molecular weight of 441.61 g/mol, XLogP of 3.31, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-methylbutanoyl]amino]hex-3-enyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 121445130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).