ditert-butyl (2S)-2-aminoheptanedioate

C15H29NO4 — CID 129411968

IUPACditert-butyl (2S)-2-aminoheptanedioate
SMILESCC(C)(C)OC(=O)CCCC[C@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO4/c1-14(2,3)19-12(17)10-8-7-9-11(16)13(18)20-15(4,5)6/h11H,7-10,16H2,1-6H3/t11-/m0/s1
InChIKeyFJRNQKJNGRCXKQ-NSHDSACASA-N
MW287.40 g/mol
LogP2.56
Rot. Bonds6

About ditert-butyl (2S)-2-aminoheptanedioate

ditert-butyl (2S)-2-aminoheptanedioate (PubChem CID 129411968) has the molecular formula C15H29NO4 and a molecular weight of 287.40 g/mol. Its IUPAC name is ditert-butyl (2S)-2-aminoheptanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-aminoheptanedioate
PubChem CID129411968
Molecular FormulaC15H29NO4
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Nameditert-butyl (2S)-2-aminoheptanedioate
SMILESCC(C)(C)OC(=O)CCCC[C@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO4/c1-14(2,3)19-12(17)10-8-7-9-11(16)13(18)20-15(4,5)6/h11H,7-10,16H2,1-6H3/t11-/m0/s1
InChIKeyFJRNQKJNGRCXKQ-NSHDSACASA-N
XLogP2.56
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2,6-diaminohexanoate
CID 92978498
tert-butyl (2S)-2-aminoheptanoate
CID 88862421
tert-butyl (2S)-2-amino-5-bromopentanoate
CID 11368747
tert-butyl 2-aminooctadecanoate
CID 85318598
1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate
CID 71052788
tert-butyl 2-amino-5-fluoropentanoate
CID 5323645
tert-butyl (2S)-2-aminohexanoate;hydrochloride
CID 86590451
(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383
8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate
CID 163596511
tert-butyl (4R)-4-aminopentanoate
CID 58781983
tert-butyl (2S)-2-aminoheptanoate;ditert-butyl (2S)-2-isocyanatopentanedioate
CID 90830767
[2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] 2-amino-9-(methylamino)-9-oxononanoate
CID 54259887

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-aminoheptanedioate?
The IUPAC name of ditert-butyl (2S)-2-aminoheptanedioate (CID 129411968) is ditert-butyl (2S)-2-aminoheptanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-aminoheptanedioate?
The canonical SMILES for ditert-butyl (2S)-2-aminoheptanedioate is CC(C)(C)OC(=O)CCCC[C@H](N)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-aminoheptanedioate?
The InChIKey is FJRNQKJNGRCXKQ-NSHDSACASA-N. The full InChI is InChI=1S/C15H29NO4/c1-14(2,3)19-12(17)10-8-7-9-11(16)13(18)20-15(4,5)6/h11H,7-10,16H2,1-6H3/t11-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-aminoheptanedioate?
ditert-butyl (2S)-2-aminoheptanedioate has a molecular weight of 287.40 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-aminoheptanedioate is sourced from PubChem (CID 129411968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).