acetic acid;7-O-tert-butyl 1-O-methyl (2S)-2,6-diaminoheptanedioate

C14H28N2O6 — CID 88744154

IUPACacetic acid;7-O-tert-butyl 1-O-methyl (2S)-2,6-diaminoheptanedioate
SMILESCC(=O)O.COC(=O)[C@@H](N)CCCC(N)C(=O)OC(C)(C)C
InChIInChI=1S/C12H24N2O4.C2H4O2/c1-12(2,3)18-11(16)9(14)7-5-6-8(13)10(15)17-4;1-2(3)4/h8-9H,5-7,13-14H2,1-4H3;1H3,(H,3,4)/t8-,9?;/m0./s1
InChIKeyBHURTOFWRLIWMW-GUORDYTPSA-N
MW320.39 g/mol
LogP0.42
Rot. Bonds6

About acetic acid;7-O-tert-butyl 1-O-methyl (2S)-2,6-diaminoheptanedioate

acetic acid;7-O-tert-butyl 1-O-methyl (2S)-2,6-diaminoheptanedioate (PubChem CID 88744154) has the molecular formula C14H28N2O6 and a molecular weight of 320.39 g/mol. Its IUPAC name is acetic acid;7-O-tert-butyl 1-O-methyl (2S)-2,6-diaminoheptanedioate.

Molecular Properties

Compound Nameacetic acid;7-O-tert-butyl 1-O-methyl (2S)-2,6-diaminoheptanedioate
PubChem CID88744154
Molecular FormulaC14H28N2O6
Molecular Weight320.39 g/mol
Exact Mass320.19
IUPAC Nameacetic acid;7-O-tert-butyl 1-O-methyl (2S)-2,6-diaminoheptanedioate
SMILESCC(=O)O.COC(=O)[C@@H](N)CCCC(N)C(=O)OC(C)(C)C
InChIInChI=1S/C12H24N2O4.C2H4O2/c1-12(2,3)18-11(16)9(14)7-5-6-8(13)10(15)17-4;1-2(3)4/h8-9H,5-7,13-14H2,1-4H3;1H3,(H,3,4)/t8-,9?;/m0./s1
InChIKeyBHURTOFWRLIWMW-GUORDYTPSA-N
XLogP0.42
TPSA141.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze acetic acid;7-O-tert-butyl 1-O-methyl (2S)-2,6-diaminoheptanedioate with MolForge

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Related Compounds

tert-butyl 2-amino-5-fluoropentanoate
CID 5323645
tert-butyl (2R)-2,6-diaminohexanoate
CID 92978498
tert-butyl (2S)-2-aminohexanoate;hydrochloride
CID 86590451
tert-butyl (2S)-2-aminoheptanoate
CID 88862421
tert-butyl (2S)-2-amino-5-bromopentanoate
CID 11368747
tert-butyl 2-aminooctadecanoate
CID 85318598
tert-butyl (2R)-2-amino-4-methoxybutanoate
CID 170904338
ditert-butyl (2S)-2-aminoheptanedioate
CID 129411968
tert-butyl (2S)-2-amino-4-chlorobutanoate
CID 174394130
methanol;methyl (2S)-2-amino-6-oxoheptanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoic acid;hydrochloride
CID 158711203
tert-butyl (2S)-2-amino-5-methylhex-5-enoate
CID 155170397
methyl (2S)-2-aminohexanoate
CID 7018840

Frequently Asked Questions

What is the IUPAC name of acetic acid;7-O-tert-butyl 1-O-methyl (2S)-2,6-diaminoheptanedioate?
The IUPAC name of acetic acid;7-O-tert-butyl 1-O-methyl (2S)-2,6-diaminoheptanedioate (CID 88744154) is acetic acid;7-O-tert-butyl 1-O-methyl (2S)-2,6-diaminoheptanedioate.
What is the SMILES notation for acetic acid;7-O-tert-butyl 1-O-methyl (2S)-2,6-diaminoheptanedioate?
The canonical SMILES for acetic acid;7-O-tert-butyl 1-O-methyl (2S)-2,6-diaminoheptanedioate is CC(=O)O.COC(=O)[C@@H](N)CCCC(N)C(=O)OC(C)(C)C.
What is the InChIKey of acetic acid;7-O-tert-butyl 1-O-methyl (2S)-2,6-diaminoheptanedioate?
The InChIKey is BHURTOFWRLIWMW-GUORDYTPSA-N. The full InChI is InChI=1S/C12H24N2O4.C2H4O2/c1-12(2,3)18-11(16)9(14)7-5-6-8(13)10(15)17-4;1-2(3)4/h8-9H,5-7,13-14H2,1-4H3;1H3,(H,3,4)/t8-,9?;/m0./s1.
What are the key properties of acetic acid;7-O-tert-butyl 1-O-methyl (2S)-2,6-diaminoheptanedioate?
acetic acid;7-O-tert-butyl 1-O-methyl (2S)-2,6-diaminoheptanedioate has a molecular weight of 320.39 g/mol, XLogP of 0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;7-O-tert-butyl 1-O-methyl (2S)-2,6-diaminoheptanedioate is sourced from PubChem (CID 88744154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).