tert-butyl (2S)-2-amino-2-hydroxypentanoate

C9H19NO3 — CID 172785158

IUPACtert-butyl (2S)-2-amino-2-hydroxypentanoate
SMILESCCC[C@](N)(O)C(=O)OC(C)(C)C
InChIInChI=1S/C9H19NO3/c1-5-6-9(10,12)7(11)13-8(2,3)4/h12H,5-6,10H2,1-4H3/t9-/m0/s1
InChIKeyOUHMMAFWUMBOMA-VIFPVBQESA-N
MW189.25 g/mol
LogP0.78
Rot. Bonds3

About tert-butyl (2S)-2-amino-2-hydroxypentanoate

tert-butyl (2S)-2-amino-2-hydroxypentanoate (PubChem CID 172785158) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-2-hydroxypentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-2-hydroxypentanoate
PubChem CID172785158
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Nametert-butyl (2S)-2-amino-2-hydroxypentanoate
SMILESCCC[C@](N)(O)C(=O)OC(C)(C)C
InChIInChI=1S/C9H19NO3/c1-5-6-9(10,12)7(11)13-8(2,3)4/h12H,5-6,10H2,1-4H3/t9-/m0/s1
InChIKeyOUHMMAFWUMBOMA-VIFPVBQESA-N
XLogP0.78
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-hydroxy-2-(hydroxymethyl)pentanoate
CID 150749024
ditert-butyl 2,2-dipropylpropanedioate
CID 174748782
tert-butyl (2R)-2-amino-2-hydroxypropanoate
CID 88686968
3-O-tert-butyl 1-O-methyl 2-hydroxy-2-propylpropanedioate
CID 154080063
tert-butyl 2-amino-2-methylbutanoate
CID 57065148
tert-butyl 2,2-diaminoheptanoate;hydrochloride
CID 87385440
tert-butyl 2,2-diaminooctanoate
CID 88654355
3-O-tert-butyl 1-O-ethyl 2-amino-2-butylpropanedioate
CID 141145438
tert-butyl 2-amino-2,2-diethoxyacetate
CID 87520437
methyl 2-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 88646273
tert-butyl 4-hydroxy-2,2-dimethylbutanoate
CID 150945134
tert-butyl (2S)-2,5-diamino-2-methylpentanoate
CID 54077962

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-2-hydroxypentanoate?
The IUPAC name of tert-butyl (2S)-2-amino-2-hydroxypentanoate (CID 172785158) is tert-butyl (2S)-2-amino-2-hydroxypentanoate.
What is the SMILES notation for tert-butyl (2S)-2-amino-2-hydroxypentanoate?
The canonical SMILES for tert-butyl (2S)-2-amino-2-hydroxypentanoate is CCC[C@](N)(O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-amino-2-hydroxypentanoate?
The InChIKey is OUHMMAFWUMBOMA-VIFPVBQESA-N. The full InChI is InChI=1S/C9H19NO3/c1-5-6-9(10,12)7(11)13-8(2,3)4/h12H,5-6,10H2,1-4H3/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-amino-2-hydroxypentanoate?
tert-butyl (2S)-2-amino-2-hydroxypentanoate has a molecular weight of 189.25 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-2-hydroxypentanoate is sourced from PubChem (CID 172785158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).