(2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C9H17NO5 — CID 6992538

IUPAC(2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESC[C@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C9H17NO5/c1-5(11)6(7(12)13)10-8(14)15-9(2,3)4/h5-6,11H,1-4H3,(H,10,14)(H,12,13)/t5-,6-/m0/s1
InChIKeyLLHOYOCAAURYRL-WDSKDSINSA-N
MW219.24 g/mol
LogP0.35
Rot. Bonds3

About (2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 6992538) has the molecular formula C9H17NO5 and a molecular weight of 219.24 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID6992538
Molecular FormulaC9H17NO5
Molecular Weight219.24 g/mol
Exact Mass219.11
IUPAC Name(2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESC[C@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C9H17NO5/c1-5(11)6(7(12)13)10-8(14)15-9(2,3)4/h5-6,11H,1-4H3,(H,10,14)(H,12,13)/t5-,6-/m0/s1
InChIKeyLLHOYOCAAURYRL-WDSKDSINSA-N
XLogP0.35
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-acetyl-L-threonine
CID 152204
Boc-L-Valine
CID 83693
N-[tert-butoxycarbonyl]-L-serine
CID 98766
Boc-DL-valine
CID 270655
N-Boc-D-serine methyl ester
CID 377723
(2R)-2-(((tert-butoxy)carbonyl)amino)-3-methylbutanoic acid
CID 637605
N-Boc-L-serine methyl ester
CID 7019177
2-(((Tert-butoxy)carbonyl)amino)butanoic acid
CID 333522
(R)-2-tert-butoxycarbonylamino-3-hydroxy propionic acid
CID 637603
(2S)-3-(tert-butoxy)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
CID 7017896
(S)-tert-Butyl 2-((tert-butoxycarbonyl)amino)-4-hydroxybutanoate
CID 11054918
N-(tert-butyloxycarbonyl)-L-threonine
CID 100116

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 6992538) is (2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is C[C@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is LLHOYOCAAURYRL-WDSKDSINSA-N. The full InChI is InChI=1S/C9H17NO5/c1-5(11)6(7(12)13)10-8(14)15-9(2,3)4/h5-6,11H,1-4H3,(H,10,14)(H,12,13)/t5-,6-/m0/s1.
What are the key properties of (2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 219.24 g/mol, XLogP of 0.35, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 6992538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).