tert-butyl N-[(6S)-6,7-diamino-2-methylheptan-3-yl]carbamate

C13H29N3O2 — CID 130381371

IUPACtert-butyl N-[(6S)-6,7-diamino-2-methylheptan-3-yl]carbamate
SMILESCC(C)C(CC[C@H](N)CN)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H29N3O2/c1-9(2)11(7-6-10(15)8-14)16-12(17)18-13(3,4)5/h9-11H,6-8,14-15H2,1-5H3,(H,16,17)/t10-,11?/m0/s1
InChIKeyHCQIYSVDJCHANK-VUWPPUDQSA-N
MW259.39 g/mol
LogP1.60
Rot. Bonds6

About tert-butyl N-[(6S)-6,7-diamino-2-methylheptan-3-yl]carbamate

tert-butyl N-[(6S)-6,7-diamino-2-methylheptan-3-yl]carbamate (PubChem CID 130381371) has the molecular formula C13H29N3O2 and a molecular weight of 259.39 g/mol. Its IUPAC name is tert-butyl N-[(6S)-6,7-diamino-2-methylheptan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6S)-6,7-diamino-2-methylheptan-3-yl]carbamate
PubChem CID130381371
Molecular FormulaC13H29N3O2
Molecular Weight259.39 g/mol
Exact Mass259.23
IUPAC Nametert-butyl N-[(6S)-6,7-diamino-2-methylheptan-3-yl]carbamate
SMILESCC(C)C(CC[C@H](N)CN)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H29N3O2/c1-9(2)11(7-6-10(15)8-14)16-12(17)18-13(3,4)5/h9-11H,6-8,14-15H2,1-5H3,(H,16,17)/t10-,11?/m0/s1
InChIKeyHCQIYSVDJCHANK-VUWPPUDQSA-N
XLogP1.60
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(6-hydroxy-2-methylhexan-3-yl)carbamate
CID 85361327
tert-butyl N-[(2S)-3-methyl-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]selanylbutan-2-yl]carbamate
CID 102155878
tert-butyl 2,4-diamino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 122688090
tert-butyl N-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-3-yl]carbamate
CID 139570514
tert-butyl N-[(2S)-1-iodo-3-methylbutan-2-yl]carbamate
CID 11141505
tert-butyl N-[(2R)-3-methyl-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]diselanyl]butan-2-yl]carbamate
CID 139264879
tert-butyl N-[(2R)-3-methyl-1-sulfanylbutan-2-yl]carbamate
CID 87477260
tert-butyl N-[(1S)-1,2-diaminoethyl]carbamate
CID 95800069
tert-butyl (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11594439
tert-butyl N-[(5S)-5,6-diaminohexyl]carbamate
CID 10704705
tert-butyl N-(1,1,1-trifluoro-4-methylpentan-3-yl)carbamate
CID 58898105
tert-butyl N-[(2R,3S)-1-amino-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 57207813

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6S)-6,7-diamino-2-methylheptan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(6S)-6,7-diamino-2-methylheptan-3-yl]carbamate (CID 130381371) is tert-butyl N-[(6S)-6,7-diamino-2-methylheptan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(6S)-6,7-diamino-2-methylheptan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(6S)-6,7-diamino-2-methylheptan-3-yl]carbamate is CC(C)C(CC[C@H](N)CN)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(6S)-6,7-diamino-2-methylheptan-3-yl]carbamate?
The InChIKey is HCQIYSVDJCHANK-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H29N3O2/c1-9(2)11(7-6-10(15)8-14)16-12(17)18-13(3,4)5/h9-11H,6-8,14-15H2,1-5H3,(H,16,17)/t10-,11?/m0/s1.
What are the key properties of tert-butyl N-[(6S)-6,7-diamino-2-methylheptan-3-yl]carbamate?
tert-butyl N-[(6S)-6,7-diamino-2-methylheptan-3-yl]carbamate has a molecular weight of 259.39 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6S)-6,7-diamino-2-methylheptan-3-yl]carbamate is sourced from PubChem (CID 130381371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).