tert-butyl N-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C20H37N3O7 — CID 23256080

IUPACtert-butyl N-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCC(N)=O)CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H37N3O7/c1-18(2,3)28-15(25)22-13(10-11-14(21)24)12-23(16(26)29-19(4,5)6)17(27)30-20(7,8)9/h13H,10-12H2,1-9H3,(H2,21,24)(H,22,25)
InChIKeyWJBYWOHAOADQPH-UHFFFAOYSA-N
MW431.53 g/mol
LogP3.32
Rot. Bonds6

About tert-butyl N-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 23256080) has the molecular formula C20H37N3O7 and a molecular weight of 431.53 g/mol. Its IUPAC name is tert-butyl N-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID23256080
Molecular FormulaC20H37N3O7
Molecular Weight431.53 g/mol
Exact Mass431.26
IUPAC Nametert-butyl N-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCC(N)=O)CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H37N3O7/c1-18(2,3)28-15(25)22-13(10-11-14(21)24)12-23(16(26)29-19(4,5)6)17(27)30-20(7,8)9/h13H,10-12H2,1-9H3,(H2,21,24)(H,22,25)
InChIKeyWJBYWOHAOADQPH-UHFFFAOYSA-N
XLogP3.32
TPSA137.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1,5-diamino-5-oxopentan-2-yl]carbamate
CID 176793158
(3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate
CID 7010014
tert-butyl N-(5-amino-5-oxo-1-phenylpentan-2-yl)carbamate
CID 175023120
5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid
CID 175192087
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
tert-butyl N-[(4S)-1-amino-6,6-dimethyl-1,5-dioxoheptan-4-yl]carbamate
CID 140914884
ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 157026850
10-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]decanoic acid
CID 155189688
tert-butyl N-[5-amino-1-[(2-bromophenyl)methoxy]-5-oxopentan-2-yl]carbamate
CID 155707526
tert-butyl N-(4-amino-1-hydroxy-4-oxobutan-2-yl)carbamate
CID 53396005
tert-butyl N-[(2R)-4-amino-1-hydroxy-4-oxobutan-2-yl]carbamate
CID 51387393
(2R)-5-amino-2-[[(2R,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate
CID 7077326

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 23256080) is tert-butyl N-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)NC(CCC(N)=O)CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is WJBYWOHAOADQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O7/c1-18(2,3)28-15(25)22-13(10-11-14(21)24)12-23(16(26)29-19(4,5)6)17(27)30-20(7,8)9/h13H,10-12H2,1-9H3,(H2,21,24)(H,22,25).
What are the key properties of tert-butyl N-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 431.53 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 23256080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).