tert-butyl-[(3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]carbamic acid

C15H32N2O3 — CID 87141614

IUPACtert-butyl-[(3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]carbamic acid
SMILESCCC[C@H](O)C(CNCC(C)C)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H32N2O3/c1-7-8-13(18)12(10-16-9-11(2)3)17(14(19)20)15(4,5)6/h11-13,16,18H,7-10H2,1-6H3,(H,19,20)/t12?,13-/m0/s1
InChIKeyVJZBSSFELTYKBY-ABLWVSNPSA-N
MW288.43 g/mol
LogP2.54
Rot. Bonds8

About tert-butyl-[(3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]carbamic acid

tert-butyl-[(3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]carbamic acid (PubChem CID 87141614) has the molecular formula C15H32N2O3 and a molecular weight of 288.43 g/mol. Its IUPAC name is tert-butyl-[(3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]carbamic acid
PubChem CID87141614
Molecular FormulaC15H32N2O3
Molecular Weight288.43 g/mol
Exact Mass288.24
IUPAC Nametert-butyl-[(3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]carbamic acid
SMILESCCC[C@H](O)C(CNCC(C)C)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H32N2O3/c1-7-8-13(18)12(10-16-9-11(2)3)17(14(19)20)15(4,5)6/h11-13,16,18H,7-10H2,1-6H3,(H,19,20)/t12?,13-/m0/s1
InChIKeyVJZBSSFELTYKBY-ABLWVSNPSA-N
XLogP2.54
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]carbamic acid (CID 87141614) is tert-butyl-[(3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]carbamic acid is CCC[C@H](O)C(CNCC(C)C)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]carbamic acid?
The InChIKey is VJZBSSFELTYKBY-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H32N2O3/c1-7-8-13(18)12(10-16-9-11(2)3)17(14(19)20)15(4,5)6/h11-13,16,18H,7-10H2,1-6H3,(H,19,20)/t12?,13-/m0/s1.
What are the key properties of tert-butyl-[(3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]carbamic acid?
tert-butyl-[(3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]carbamic acid has a molecular weight of 288.43 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]carbamic acid is sourced from PubChem (CID 87141614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).