tert-butyl N-[(6S)-6-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate

C19H35N3O5 — CID 159581675

IUPACtert-butyl N-[(6S)-6-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate
SMILESCCC(=O)[C@@H](N)CCCCC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H35N3O5/c1-8-14(23)13(20)11-9-10-12-15(21-16(24)26-18(2,3)4)22-17(25)27-19(5,6)7/h13H,8-12,20H2,1-7H3,(H,21,22,24,25)/t13-/m0/s1
InChIKeyNTJIZSUFEOZWTO-ZDUSSCGKSA-N
MW385.51 g/mol
LogP3.71
Rot. Bonds7

About tert-butyl N-[(6S)-6-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate

tert-butyl N-[(6S)-6-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate (PubChem CID 159581675) has the molecular formula C19H35N3O5 and a molecular weight of 385.51 g/mol. Its IUPAC name is tert-butyl N-[(6S)-6-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6S)-6-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate
PubChem CID159581675
Molecular FormulaC19H35N3O5
Molecular Weight385.51 g/mol
Exact Mass385.26
IUPAC Nametert-butyl N-[(6S)-6-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate
SMILESCCC(=O)[C@@H](N)CCCCC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H35N3O5/c1-8-14(23)13(20)11-9-10-12-15(21-16(24)26-18(2,3)4)22-17(25)27-19(5,6)7/h13H,8-12,20H2,1-7H3,(H,21,22,24,25)/t13-/m0/s1
InChIKeyNTJIZSUFEOZWTO-ZDUSSCGKSA-N
XLogP3.71
TPSA120.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(6S)-6-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate;tert-butyl N-[(6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate
CID 159581674
tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 158533463
2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid
CID 76679389
tert-butyl N-[N'-[5-amino-6-(dimethylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 137464968
(2S)-2-amino-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoic acid
CID 166132102
tert-butyl N-pentan-3-ylidenecarbamate
CID 123157234
tert-butyl N-[3-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propylidene]carbamate
CID 90997161
ditert-butyl (2S)-2-aminoheptanedioate
CID 129411968
(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 11470624
tert-butyl (NE)-N-[diethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 11099097
tert-butyl N-(N-butyl-C-ethylcarbonimidoyl)carbamate
CID 123154029
tert-butyl N-[(6S)-8-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octylidene]carbamate;tert-butyl N-[(6S)-8-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-6-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octylidene]carbamate
CID 165080201

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6S)-6-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate?
The IUPAC name of tert-butyl N-[(6S)-6-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate (CID 159581675) is tert-butyl N-[(6S)-6-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate.
What is the SMILES notation for tert-butyl N-[(6S)-6-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate?
The canonical SMILES for tert-butyl N-[(6S)-6-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate is CCC(=O)[C@@H](N)CCCCC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(6S)-6-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate?
The InChIKey is NTJIZSUFEOZWTO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H35N3O5/c1-8-14(23)13(20)11-9-10-12-15(21-16(24)26-18(2,3)4)22-17(25)27-19(5,6)7/h13H,8-12,20H2,1-7H3,(H,21,22,24,25)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(6S)-6-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate?
tert-butyl N-[(6S)-6-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate has a molecular weight of 385.51 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6S)-6-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate is sourced from PubChem (CID 159581675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).