tert-butyl (3S,4R)-3-amino-4-hydroxy-2-oxopentanoate

C9H17NO4 — CID 22825860

IUPACtert-butyl (3S,4R)-3-amino-4-hydroxy-2-oxopentanoate
SMILESC[C@@H](O)[C@H](N)C(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO4/c1-5(11)6(10)7(12)8(13)14-9(2,3)4/h5-6,11H,10H2,1-4H3/t5-,6+/m1/s1
InChIKeyFUFVRDTYGHAXRP-RITPCOANSA-N
MW203.24 g/mol
LogP-0.39
Rot. Bonds3

About tert-butyl (3S,4R)-3-amino-4-hydroxy-2-oxopentanoate

tert-butyl (3S,4R)-3-amino-4-hydroxy-2-oxopentanoate (PubChem CID 22825860) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-amino-4-hydroxy-2-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-amino-4-hydroxy-2-oxopentanoate
PubChem CID22825860
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Nametert-butyl (3S,4R)-3-amino-4-hydroxy-2-oxopentanoate
SMILESC[C@@H](O)[C@H](N)C(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO4/c1-5(11)6(10)7(12)8(13)14-9(2,3)4/h5-6,11H,10H2,1-4H3/t5-,6+/m1/s1
InChIKeyFUFVRDTYGHAXRP-RITPCOANSA-N
XLogP-0.39
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,3S)-2-amino-3-hydroxybutanoate
CID 6941814
tert-butyl 3-bromo-2-oxobutanoate
CID 23470149
tert-butyl (2S)-2-aminopropanoate;dihydrochloride
CID 142726161
tert-butyl (2S,3S)-2,3-dihydroxybutanoate
CID 24741378
ditert-butyl oxalate;hydrazine
CID 88669499
tert-butyl (2S,3S)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 91539834
ditert-butyl (3S)-3-amino-2-oxopentanedioate
CID 175802480
propan-2-yl (2S,3S)-2-amino-3-hydroxybutanoate
CID 93251792
(4S)-4-amino-6-[(2-methylpropan-2-yl)oxy]-5,6-dioxohexanoic acid
CID 57090441
tert-butyl 2-fluoropropanoate
CID 91554233
propan-2-yl (2R,3R)-2-amino-3-hydroxybutanoate;hydrochloride
CID 122539225
tert-butyl (2S)-3-amino-2-methoxybutanoate
CID 141193665

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-amino-4-hydroxy-2-oxopentanoate?
The IUPAC name of tert-butyl (3S,4R)-3-amino-4-hydroxy-2-oxopentanoate (CID 22825860) is tert-butyl (3S,4R)-3-amino-4-hydroxy-2-oxopentanoate.
What is the SMILES notation for tert-butyl (3S,4R)-3-amino-4-hydroxy-2-oxopentanoate?
The canonical SMILES for tert-butyl (3S,4R)-3-amino-4-hydroxy-2-oxopentanoate is C[C@@H](O)[C@H](N)C(=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S,4R)-3-amino-4-hydroxy-2-oxopentanoate?
The InChIKey is FUFVRDTYGHAXRP-RITPCOANSA-N. The full InChI is InChI=1S/C9H17NO4/c1-5(11)6(10)7(12)8(13)14-9(2,3)4/h5-6,11H,10H2,1-4H3/t5-,6+/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-amino-4-hydroxy-2-oxopentanoate?
tert-butyl (3S,4R)-3-amino-4-hydroxy-2-oxopentanoate has a molecular weight of 203.24 g/mol, XLogP of -0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-amino-4-hydroxy-2-oxopentanoate is sourced from PubChem (CID 22825860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).