tert-butyl (4S)-4-amino-2-iminopentanoate

C9H18N2O2 — CID 174504487

IUPACtert-butyl (4S)-4-amino-2-iminopentanoate
SMILES[H]/N=C(\C[C@H](C)N)C(=O)OC(C)(C)C
InChIInChI=1S/C9H18N2O2/c1-6(10)5-7(11)8(12)13-9(2,3)4/h6,11H,5,10H2,1-4H3/b11-7+/t6-/m0/s1
InChIKeyIJZNZOGKLONSJZ-BYPFVBTMSA-N
MW186.25 g/mol
LogP1.09
Rot. Bonds3

About tert-butyl (4S)-4-amino-2-iminopentanoate

tert-butyl (4S)-4-amino-2-iminopentanoate (PubChem CID 174504487) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is tert-butyl (4S)-4-amino-2-iminopentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-4-amino-2-iminopentanoate
PubChem CID174504487
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Nametert-butyl (4S)-4-amino-2-iminopentanoate
SMILES[H]/N=C(\C[C@H](C)N)C(=O)OC(C)(C)C
InChIInChI=1S/C9H18N2O2/c1-6(10)5-7(11)8(12)13-9(2,3)4/h6,11H,5,10H2,1-4H3/b11-7+/t6-/m0/s1
InChIKeyIJZNZOGKLONSJZ-BYPFVBTMSA-N
XLogP1.09
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-imino-4-methylhexanoate
CID 175255771
tert-butyl 4-(5-amino-1,2-thiazol-3-yl)-2-iminopentanoate
CID 174579494
tert-butyl 4-[(1-formylcyclobutyl)amino]-2-iminopentanoate
CID 174540544
tert-butyl (4R)-2-imino-4-(4-methylphenyl)sulfonyloxypentanoate
CID 174377024
tert-butyl (4R)-5-(2-bromophenyl)-2-imino-4-methylpentanoate
CID 174771719
2-[(4-fluorophenyl)methyl]-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 174715179
tert-butyl 3-ethyl-2-iminopentanoate
CID 174619481
(4R)-4-amino-1-(2,6-dimethoxyphenyl)-2-iminopentan-1-one
CID 174640734
(3R)-3-ethyl-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 174656308
ditert-butyl oxalate;hydrazine
CID 88669499
ditert-butyl (3S)-3-amino-2-oxopentanedioate
CID 175802480
tert-butyl 3,3-diaminopropanoate
CID 57031897

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-amino-2-iminopentanoate?
The IUPAC name of tert-butyl (4S)-4-amino-2-iminopentanoate (CID 174504487) is tert-butyl (4S)-4-amino-2-iminopentanoate.
What is the SMILES notation for tert-butyl (4S)-4-amino-2-iminopentanoate?
The canonical SMILES for tert-butyl (4S)-4-amino-2-iminopentanoate is [H]/N=C(\C[C@H](C)N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-amino-2-iminopentanoate?
The InChIKey is IJZNZOGKLONSJZ-BYPFVBTMSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-6(10)5-7(11)8(12)13-9(2,3)4/h6,11H,5,10H2,1-4H3/b11-7+/t6-/m0/s1.
What are the key properties of tert-butyl (4S)-4-amino-2-iminopentanoate?
tert-butyl (4S)-4-amino-2-iminopentanoate has a molecular weight of 186.25 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-amino-2-iminopentanoate is sourced from PubChem (CID 174504487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).