tert-butyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate

C15H31N3O4 — CID 57440197

IUPACtert-butyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCC[C@@H](CN)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H31N3O4/c1-14(2,3)21-12(19)17-9-7-8-11(10-16)18-13(20)22-15(4,5)6/h11H,7-10,16H2,1-6H3,(H,17,19)(H,18,20)/t11-/m0/s1
InChIKeyIXCAVSIBYPQLGV-NSHDSACASA-N
MW317.43 g/mol
LogP2.14
Rot. Bonds6

About tert-butyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate

tert-butyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate (PubChem CID 57440197) has the molecular formula C15H31N3O4 and a molecular weight of 317.43 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
PubChem CID57440197
Molecular FormulaC15H31N3O4
Molecular Weight317.43 g/mol
Exact Mass317.23
IUPAC Nametert-butyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCC[C@@H](CN)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H31N3O4/c1-14(2,3)21-12(19)17-9-7-8-11(10-16)18-13(20)22-15(4,5)6/h11H,7-10,16H2,1-6H3,(H,17,19)(H,18,20)/t11-/m0/s1
InChIKeyIXCAVSIBYPQLGV-NSHDSACASA-N
XLogP2.14
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 130376705
tert-butyl N-[(2S)-1,5-diamino-5-oxopentan-2-yl]carbamate
CID 176793158
[(4S)-5-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid
CID 87743332
tert-butyl N-[(2S)-1-(3,5-diaminopentanoylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 141144922
tert-butyl N-[(5S)-5,6-diaminohexyl]carbamate
CID 10704705
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 22961358
tert-butyl N-[1-(methylamino)heptan-4-yl]carbamate
CID 145027232
tert-butyl N-[(2R,4S)-1-amino-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 176716897
tert-butyl N-[3-(1-aminopropan-2-ylamino)propyl]carbamate
CID 107241253
tert-butyl N-[4-amino-3-(cyclopentylamino)butyl]carbamate
CID 102730201
tert-butyl N-(8-amino-3,6-dihydroxyoctyl)carbamate
CID 174908055
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate (CID 57440197) is tert-butyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate is CC(C)(C)OC(=O)NCCC[C@@H](CN)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate?
The InChIKey is IXCAVSIBYPQLGV-NSHDSACASA-N. The full InChI is InChI=1S/C15H31N3O4/c1-14(2,3)21-12(19)17-9-7-8-11(10-16)18-13(20)22-15(4,5)6/h11H,7-10,16H2,1-6H3,(H,17,19)(H,18,20)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate has a molecular weight of 317.43 g/mol, XLogP of 2.14, 6 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-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate is sourced from PubChem (CID 57440197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).