tert-butyl (3S)-3-amino-4,4-dihydroxybutanoate

C8H17NO4 — CID 139456392

IUPACtert-butyl (3S)-3-amino-4,4-dihydroxybutanoate
SMILESCC(C)(C)OC(=O)C[C@H](N)C(O)O
InChIInChI=1S/C8H17NO4/c1-8(2,3)13-6(10)4-5(9)7(11)12/h5,7,11-12H,4,9H2,1-3H3/t5-/m0/s1
InChIKeyKGSAJRDCCLRALY-YFKPBYRVSA-N
MW191.23 g/mol
LogP-0.64
Rot. Bonds3

About tert-butyl (3S)-3-amino-4,4-dihydroxybutanoate

tert-butyl (3S)-3-amino-4,4-dihydroxybutanoate (PubChem CID 139456392) has the molecular formula C8H17NO4 and a molecular weight of 191.23 g/mol. Its IUPAC name is tert-butyl (3S)-3-amino-4,4-dihydroxybutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-amino-4,4-dihydroxybutanoate
PubChem CID139456392
Molecular FormulaC8H17NO4
Molecular Weight191.23 g/mol
Exact Mass191.12
IUPAC Nametert-butyl (3S)-3-amino-4,4-dihydroxybutanoate
SMILESCC(C)(C)OC(=O)C[C@H](N)C(O)O
InChIInChI=1S/C8H17NO4/c1-8(2,3)13-6(10)4-5(9)7(11)12/h5,7,11-12H,4,9H2,1-3H3/t5-/m0/s1
InChIKeyKGSAJRDCCLRALY-YFKPBYRVSA-N
XLogP-0.64
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-amino-5-fluoro-4-hydroxypentanoate
CID 88580512
tert-butyl 3,3-diaminopropanoate
CID 57031897
ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206
tert-butyl (3S)-3,4-diamino-4-oxobutanoate
CID 7019655
2-[(1S)-1-hydroxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 158254830
ditert-butyl (3S)-3-amino-2-oxopentanedioate
CID 175802480
ditert-butyl 4-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanedioate
CID 88883424
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
tert-butyl 6-amino-3,5-dihydroxyhexanoate
CID 87112903
tert-butyl (3R)-3-aminohex-4-enoate
CID 2733827
6-O-tert-butyl 1-O-propan-2-yl 2,4-dihydroxyhexanedioate
CID 85068569
[1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium
CID 123691775

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-amino-4,4-dihydroxybutanoate?
The IUPAC name of tert-butyl (3S)-3-amino-4,4-dihydroxybutanoate (CID 139456392) is tert-butyl (3S)-3-amino-4,4-dihydroxybutanoate.
What is the SMILES notation for tert-butyl (3S)-3-amino-4,4-dihydroxybutanoate?
The canonical SMILES for tert-butyl (3S)-3-amino-4,4-dihydroxybutanoate is CC(C)(C)OC(=O)C[C@H](N)C(O)O.
What is the InChIKey of tert-butyl (3S)-3-amino-4,4-dihydroxybutanoate?
The InChIKey is KGSAJRDCCLRALY-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H17NO4/c1-8(2,3)13-6(10)4-5(9)7(11)12/h5,7,11-12H,4,9H2,1-3H3/t5-/m0/s1.
What are the key properties of tert-butyl (3S)-3-amino-4,4-dihydroxybutanoate?
tert-butyl (3S)-3-amino-4,4-dihydroxybutanoate has a molecular weight of 191.23 g/mol, XLogP of -0.64, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-amino-4,4-dihydroxybutanoate is sourced from PubChem (CID 139456392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).