tert-butyl N-[3-[benzyl-[(2S)-3-cyano-2-hydroxypropyl]amino]propyl]carbamate

C19H29N3O3 — CID 10617663

IUPACtert-butyl N-[3-[benzyl-[(2S)-3-cyano-2-hydroxypropyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN(Cc1ccccc1)C[C@@H](O)CC#N
InChIInChI=1S/C19H29N3O3/c1-19(2,3)25-18(24)21-12-7-13-22(15-17(23)10-11-20)14-16-8-5-4-6-9-16/h4-6,8-9,17,23H,7,10,12-15H2,1-3H3,(H,21,24)/t17-/m0/s1
InChIKeyLCGUSPAZENQGTB-KRWDZBQOSA-N
MW347.46 g/mol
LogP2.68
Rot. Bonds9

About tert-butyl N-[3-[benzyl-[(2S)-3-cyano-2-hydroxypropyl]amino]propyl]carbamate

tert-butyl N-[3-[benzyl-[(2S)-3-cyano-2-hydroxypropyl]amino]propyl]carbamate (PubChem CID 10617663) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl N-[3-[benzyl-[(2S)-3-cyano-2-hydroxypropyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[benzyl-[(2S)-3-cyano-2-hydroxypropyl]amino]propyl]carbamate
PubChem CID10617663
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Nametert-butyl N-[3-[benzyl-[(2S)-3-cyano-2-hydroxypropyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN(Cc1ccccc1)C[C@@H](O)CC#N
InChIInChI=1S/C19H29N3O3/c1-19(2,3)25-18(24)21-12-7-13-22(15-17(23)10-11-20)14-16-8-5-4-6-9-16/h4-6,8-9,17,23H,7,10,12-15H2,1-3H3,(H,21,24)/t17-/m0/s1
InChIKeyLCGUSPAZENQGTB-KRWDZBQOSA-N
XLogP2.68
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[benzyl-[(2R)-3-chloro-2-hydroxypropyl]amino]propyl]carbamate
CID 11792629
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benzyl 7-hydroxy-8-[(2-hydroxy-8-oxo-8-phenylmethoxyoctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate
CID 171814491
tert-butyl N-[3-[3-[benzyl(methyl)amino]propylamino]propyl]carbamate
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tert-butyl N-[3-[benzyl(3-cyanopropyl)amino]-1-phenylpropyl]carbamate
CID 10692785
benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
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tert-butyl N-[3-[3-cyanopropyl-[4-[3-cyanopropyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 11092722
tert-butyl N-[3-[3-cyanopropyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]propyl]carbamate
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tert-butyl N-(3-benzylsulfanylpropyl)carbamate
CID 71600352
tert-butyl N-[2-[benzyl-[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]carbamate
CID 86698164
benzyl-[(2S)-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamic acid
CID 67188552
benzyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[benzyl-[(2S)-3-cyano-2-hydroxypropyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[benzyl-[(2S)-3-cyano-2-hydroxypropyl]amino]propyl]carbamate (CID 10617663) is tert-butyl N-[3-[benzyl-[(2S)-3-cyano-2-hydroxypropyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[benzyl-[(2S)-3-cyano-2-hydroxypropyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[benzyl-[(2S)-3-cyano-2-hydroxypropyl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCN(Cc1ccccc1)C[C@@H](O)CC#N.
What is the InChIKey of tert-butyl N-[3-[benzyl-[(2S)-3-cyano-2-hydroxypropyl]amino]propyl]carbamate?
The InChIKey is LCGUSPAZENQGTB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-19(2,3)25-18(24)21-12-7-13-22(15-17(23)10-11-20)14-16-8-5-4-6-9-16/h4-6,8-9,17,23H,7,10,12-15H2,1-3H3,(H,21,24)/t17-/m0/s1.
What are the key properties of tert-butyl N-[3-[benzyl-[(2S)-3-cyano-2-hydroxypropyl]amino]propyl]carbamate?
tert-butyl N-[3-[benzyl-[(2S)-3-cyano-2-hydroxypropyl]amino]propyl]carbamate has a molecular weight of 347.46 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[benzyl-[(2S)-3-cyano-2-hydroxypropyl]amino]propyl]carbamate is sourced from PubChem (CID 10617663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).