tert-butyl N-[(2R,3S)-1-amino-2-hydroxy-5-methylhexan-3-yl]carbamate

C12H26N2O3 — CID 57207813

IUPACtert-butyl N-[(2R,3S)-1-amino-2-hydroxy-5-methylhexan-3-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CN
InChIInChI=1S/C12H26N2O3/c1-8(2)6-9(10(15)7-13)14-11(16)17-12(3,4)5/h8-10,15H,6-7,13H2,1-5H3,(H,14,16)/t9-,10+/m0/s1
InChIKeyMZLODDZNYWZFRI-VHSXEESVSA-N
MW246.35 g/mol
LogP1.25
Rot. Bonds5

About tert-butyl N-[(2R,3S)-1-amino-2-hydroxy-5-methylhexan-3-yl]carbamate

tert-butyl N-[(2R,3S)-1-amino-2-hydroxy-5-methylhexan-3-yl]carbamate (PubChem CID 57207813) has the molecular formula C12H26N2O3 and a molecular weight of 246.35 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-1-amino-2-hydroxy-5-methylhexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-1-amino-2-hydroxy-5-methylhexan-3-yl]carbamate
PubChem CID57207813
Molecular FormulaC12H26N2O3
Molecular Weight246.35 g/mol
Exact Mass246.19
IUPAC Nametert-butyl N-[(2R,3S)-1-amino-2-hydroxy-5-methylhexan-3-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CN
InChIInChI=1S/C12H26N2O3/c1-8(2)6-9(10(15)7-13)14-11(16)17-12(3,4)5/h8-10,15H,6-7,13H2,1-5H3,(H,14,16)/t9-,10+/m0/s1
InChIKeyMZLODDZNYWZFRI-VHSXEESVSA-N
XLogP1.25
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(1-chloro-2-hydroxy-5-methylhexan-3-yl)carbamate
CID 14180814
(3R,4R)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 12759308
4-hydroxy-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25069046
tert-butyl N-[(4S,5S)-5-hydroxy-2-methylnonan-4-yl]carbamate
CID 91698916
tert-butyl N-[(4S,5S)-8,8,8-trichloro-5-hydroxy-2-methyloctan-4-yl]carbamate
CID 10872166
tert-butyl N-[(4S,5S,6S)-5-hydroxy-2,6-dimethyl-7-oxooctan-4-yl]carbamate
CID 102155715
ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]heptanoate
CID 11462976
tert-butyl N-[(4S,9S,10S)-9-amino-5,8-dihydroxy-2,10-dimethyl-7-oxododecan-4-yl]carbamate
CID 18610403
tert-butyl N-[(3R,4S)-3-hydroxy-2-methyl-6-methylhept-1-en-4-yl]carbamate
CID 153432718
tert-butyl N-[(3S)-5-methylhex-1-yn-3-yl]carbamate
CID 45092127
tert-butyl N-[(4S,5R)-6,6-difluoro-5-hydroxy-2-methylnonan-4-yl]carbamate
CID 57110604
tert-butyl 2,4-diamino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 122688090

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-1-amino-2-hydroxy-5-methylhexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-1-amino-2-hydroxy-5-methylhexan-3-yl]carbamate (CID 57207813) is tert-butyl N-[(2R,3S)-1-amino-2-hydroxy-5-methylhexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-1-amino-2-hydroxy-5-methylhexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-1-amino-2-hydroxy-5-methylhexan-3-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CN.
What is the InChIKey of tert-butyl N-[(2R,3S)-1-amino-2-hydroxy-5-methylhexan-3-yl]carbamate?
The InChIKey is MZLODDZNYWZFRI-VHSXEESVSA-N. The full InChI is InChI=1S/C12H26N2O3/c1-8(2)6-9(10(15)7-13)14-11(16)17-12(3,4)5/h8-10,15H,6-7,13H2,1-5H3,(H,14,16)/t9-,10+/m0/s1.
What are the key properties of tert-butyl N-[(2R,3S)-1-amino-2-hydroxy-5-methylhexan-3-yl]carbamate?
tert-butyl N-[(2R,3S)-1-amino-2-hydroxy-5-methylhexan-3-yl]carbamate has a molecular weight of 246.35 g/mol, XLogP of 1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-1-amino-2-hydroxy-5-methylhexan-3-yl]carbamate is sourced from PubChem (CID 57207813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).