tert-butyl N-[1-[[(3R,5R)-3-amino-5-methyl-6-oxoheptan-2-yl]-methylamino]butan-2-yl]carbamate

C18H37N3O3 — CID 163481015

IUPACtert-butyl N-[1-[[(3R,5R)-3-amino-5-methyl-6-oxoheptan-2-yl]-methylamino]butan-2-yl]carbamate
SMILESCCC(CN(C)C(C)[C@H](N)C[C@@H](C)C(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H37N3O3/c1-9-15(20-17(23)24-18(5,6)7)11-21(8)13(3)16(19)10-12(2)14(4)22/h12-13,15-16H,9-11,19H2,1-8H3,(H,20,23)/t12-,13?,15?,16-/m1/s1
InChIKeyCENJXCURIRUKCW-FKFRUQKQSA-N
MW343.51 g/mol
LogP2.55
Rot. Bonds9

About tert-butyl N-[1-[[(3R,5R)-3-amino-5-methyl-6-oxoheptan-2-yl]-methylamino]butan-2-yl]carbamate

tert-butyl N-[1-[[(3R,5R)-3-amino-5-methyl-6-oxoheptan-2-yl]-methylamino]butan-2-yl]carbamate (PubChem CID 163481015) has the molecular formula C18H37N3O3 and a molecular weight of 343.51 g/mol. Its IUPAC name is tert-butyl N-[1-[[(3R,5R)-3-amino-5-methyl-6-oxoheptan-2-yl]-methylamino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[(3R,5R)-3-amino-5-methyl-6-oxoheptan-2-yl]-methylamino]butan-2-yl]carbamate
PubChem CID163481015
Molecular FormulaC18H37N3O3
Molecular Weight343.51 g/mol
Exact Mass343.28
IUPAC Nametert-butyl N-[1-[[(3R,5R)-3-amino-5-methyl-6-oxoheptan-2-yl]-methylamino]butan-2-yl]carbamate
SMILESCCC(CN(C)C(C)[C@H](N)C[C@@H](C)C(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H37N3O3/c1-9-15(20-17(23)24-18(5,6)7)11-21(8)13(3)16(19)10-12(2)14(4)22/h12-13,15-16H,9-11,19H2,1-8H3,(H,20,23)/t12-,13?,15?,16-/m1/s1
InChIKeyCENJXCURIRUKCW-FKFRUQKQSA-N
XLogP2.55
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(3R,5R)-3-amino-5-methyl-6-oxoheptan-2-yl]-methylamino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[(3R,5R)-3-amino-5-methyl-6-oxoheptan-2-yl]-methylamino]butan-2-yl]carbamate (CID 163481015) is tert-butyl N-[1-[[(3R,5R)-3-amino-5-methyl-6-oxoheptan-2-yl]-methylamino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[(3R,5R)-3-amino-5-methyl-6-oxoheptan-2-yl]-methylamino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[(3R,5R)-3-amino-5-methyl-6-oxoheptan-2-yl]-methylamino]butan-2-yl]carbamate is CCC(CN(C)C(C)[C@H](N)C[C@@H](C)C(C)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[(3R,5R)-3-amino-5-methyl-6-oxoheptan-2-yl]-methylamino]butan-2-yl]carbamate?
The InChIKey is CENJXCURIRUKCW-FKFRUQKQSA-N. The full InChI is InChI=1S/C18H37N3O3/c1-9-15(20-17(23)24-18(5,6)7)11-21(8)13(3)16(19)10-12(2)14(4)22/h12-13,15-16H,9-11,19H2,1-8H3,(H,20,23)/t12-,13?,15?,16-/m1/s1.
What are the key properties of tert-butyl N-[1-[[(3R,5R)-3-amino-5-methyl-6-oxoheptan-2-yl]-methylamino]butan-2-yl]carbamate?
tert-butyl N-[1-[[(3R,5R)-3-amino-5-methyl-6-oxoheptan-2-yl]-methylamino]butan-2-yl]carbamate has a molecular weight of 343.51 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[(3R,5R)-3-amino-5-methyl-6-oxoheptan-2-yl]-methylamino]butan-2-yl]carbamate is sourced from PubChem (CID 163481015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).