tert-butyl N-[(3R,4R,5R)-4,6-diamino-3-ethyl-5-methylhexyl]carbamate

C14H31N3O2 — CID 164914687

IUPACtert-butyl N-[(3R,4R,5R)-4,6-diamino-3-ethyl-5-methylhexyl]carbamate
SMILESCC[C@H](CCNC(=O)OC(C)(C)C)[C@@H](N)[C@H](C)CN
InChIInChI=1S/C14H31N3O2/c1-6-11(12(16)10(2)9-15)7-8-17-13(18)19-14(3,4)5/h10-12H,6-9,15-16H2,1-5H3,(H,17,18)/t10-,11-,12+/m1/s1
InChIKeyXXFJZFXTYMPQIG-UTUOFQBUSA-N
MW273.42 g/mol
LogP1.85
Rot. Bonds7

About tert-butyl N-[(3R,4R,5R)-4,6-diamino-3-ethyl-5-methylhexyl]carbamate

tert-butyl N-[(3R,4R,5R)-4,6-diamino-3-ethyl-5-methylhexyl]carbamate (PubChem CID 164914687) has the molecular formula C14H31N3O2 and a molecular weight of 273.42 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R,5R)-4,6-diamino-3-ethyl-5-methylhexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R,5R)-4,6-diamino-3-ethyl-5-methylhexyl]carbamate
PubChem CID164914687
Molecular FormulaC14H31N3O2
Molecular Weight273.42 g/mol
Exact Mass273.24
IUPAC Nametert-butyl N-[(3R,4R,5R)-4,6-diamino-3-ethyl-5-methylhexyl]carbamate
SMILESCC[C@H](CCNC(=O)OC(C)(C)C)[C@@H](N)[C@H](C)CN
InChIInChI=1S/C14H31N3O2/c1-6-11(12(16)10(2)9-15)7-8-17-13(18)19-14(3,4)5/h10-12H,6-9,15-16H2,1-5H3,(H,17,18)/t10-,11-,12+/m1/s1
InChIKeyXXFJZFXTYMPQIG-UTUOFQBUSA-N
XLogP1.85
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(3R,4R,5R)-4,6-diamino-3-ethyl-5-methylhexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(4S)-5-amino-3-hydroxy-4-methylpentyl]carbamate
CID 175626004
tert-butyl N-[(3R)-3-amino-4-ethyloctyl]carbamate
CID 163702622
tert-butyl N-[(2R)-2-amino-3-methylpentyl]carbamate
CID 87428615
tert-butyl N-[(5R)-5-aminoheptyl]carbamate
CID 163765296
tert-butyl N-[(5S)-5,6-diaminohexyl]carbamate
CID 10704705
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
tert-butyl N-(8-amino-3,6-dihydroxyoctyl)carbamate
CID 174908055
tert-butyl N-[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 59367237
tert-butyl N-(3,3-dihydroxypropyl)carbamate
CID 89159940
tert-butyl N-[4-amino-3-[butan-2-yl(butyl)amino]butyl]carbamate
CID 102729851
tert-butyl N-[4-amino-3-[bis(2-methylpropyl)amino]butyl]carbamate
CID 102729674
tert-butyl N-(3-methoxybutyl)carbamate
CID 126989537

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R,5R)-4,6-diamino-3-ethyl-5-methylhexyl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R,5R)-4,6-diamino-3-ethyl-5-methylhexyl]carbamate (CID 164914687) is tert-butyl N-[(3R,4R,5R)-4,6-diamino-3-ethyl-5-methylhexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R,5R)-4,6-diamino-3-ethyl-5-methylhexyl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R,5R)-4,6-diamino-3-ethyl-5-methylhexyl]carbamate is CC[C@H](CCNC(=O)OC(C)(C)C)[C@@H](N)[C@H](C)CN.
What is the InChIKey of tert-butyl N-[(3R,4R,5R)-4,6-diamino-3-ethyl-5-methylhexyl]carbamate?
The InChIKey is XXFJZFXTYMPQIG-UTUOFQBUSA-N. The full InChI is InChI=1S/C14H31N3O2/c1-6-11(12(16)10(2)9-15)7-8-17-13(18)19-14(3,4)5/h10-12H,6-9,15-16H2,1-5H3,(H,17,18)/t10-,11-,12+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4R,5R)-4,6-diamino-3-ethyl-5-methylhexyl]carbamate?
tert-butyl N-[(3R,4R,5R)-4,6-diamino-3-ethyl-5-methylhexyl]carbamate has a molecular weight of 273.42 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R,5R)-4,6-diamino-3-ethyl-5-methylhexyl]carbamate is sourced from PubChem (CID 164914687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).