tert-butyl (2S)-2-amino-3-(2-methyl-1,3-dioxan-2-yl)propanoate

C12H23NO4 — CID 101192503

IUPACtert-butyl (2S)-2-amino-3-(2-methyl-1,3-dioxan-2-yl)propanoate
SMILESCC(C)(C)OC(=O)[C@@H](N)CC1(C)OCCCO1
InChIInChI=1S/C12H23NO4/c1-11(2,3)17-10(14)9(13)8-12(4)15-6-5-7-16-12/h9H,5-8,13H2,1-4H3/t9-/m0/s1
InChIKeyTXEBOZAWESADSQ-VIFPVBQESA-N
MW245.32 g/mol
LogP1.20
Rot. Bonds3

About tert-butyl (2S)-2-amino-3-(2-methyl-1,3-dioxan-2-yl)propanoate

tert-butyl (2S)-2-amino-3-(2-methyl-1,3-dioxan-2-yl)propanoate (PubChem CID 101192503) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-3-(2-methyl-1,3-dioxan-2-yl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-3-(2-methyl-1,3-dioxan-2-yl)propanoate
PubChem CID101192503
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nametert-butyl (2S)-2-amino-3-(2-methyl-1,3-dioxan-2-yl)propanoate
SMILESCC(C)(C)OC(=O)[C@@H](N)CC1(C)OCCCO1
InChIInChI=1S/C12H23NO4/c1-11(2,3)17-10(14)9(13)8-12(4)15-6-5-7-16-12/h9H,5-8,13H2,1-4H3/t9-/m0/s1
InChIKeyTXEBOZAWESADSQ-VIFPVBQESA-N
XLogP1.20
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-amine
CID 130723566
tert-butyl 2-amino-3-cyclohexylpropanoate
CID 20814860
tert-butyl (2R)-2-aminobutanoate
CID 13283520
tert-butyl (2S)-2-aminopent-4-ynoate
CID 44754800
tert-butyl 3-[(2R)-2-methyloxolan-2-yl]-3-oxopropanoate
CID 125485787
tert-butyl (2R)-2-amino-3-fluoropropanoate;hydrochloride
CID 171363962
tert-butyl 2-methyl-3-(2-methyloxan-2-yl)-3-oxopropanoate
CID 80680853
tert-butyl (2S)-2-amino-3-(4,4-dimethylcyclohexyl)propanoate
CID 126559741
ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206
tert-butyl (2S)-2-amino-3-cyclopropylpropanoate
CID 12018345
tert-butyl (2S)-2-amino-4-chlorobutanoate
CID 174394130
tert-butyl 2,4-diaminopentanoate;hydrochloride
CID 73010870

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-3-(2-methyl-1,3-dioxan-2-yl)propanoate?
The IUPAC name of tert-butyl (2S)-2-amino-3-(2-methyl-1,3-dioxan-2-yl)propanoate (CID 101192503) is tert-butyl (2S)-2-amino-3-(2-methyl-1,3-dioxan-2-yl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-amino-3-(2-methyl-1,3-dioxan-2-yl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-amino-3-(2-methyl-1,3-dioxan-2-yl)propanoate is CC(C)(C)OC(=O)[C@@H](N)CC1(C)OCCCO1.
What is the InChIKey of tert-butyl (2S)-2-amino-3-(2-methyl-1,3-dioxan-2-yl)propanoate?
The InChIKey is TXEBOZAWESADSQ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H23NO4/c1-11(2,3)17-10(14)9(13)8-12(4)15-6-5-7-16-12/h9H,5-8,13H2,1-4H3/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-amino-3-(2-methyl-1,3-dioxan-2-yl)propanoate?
tert-butyl (2S)-2-amino-3-(2-methyl-1,3-dioxan-2-yl)propanoate has a molecular weight of 245.32 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-3-(2-methyl-1,3-dioxan-2-yl)propanoate is sourced from PubChem (CID 101192503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).