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

C11H21NO4 — CID 2734668

IUPAC(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C11H21NO4/c1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6/h7H,1-6H3,(H,12,15)(H,13,14)/t7-/m1/s1
InChIKeyLRFZIPCTFBPFLX-SSDOTTSWSA-N
MW231.29 g/mol
LogP2.01
Rot. Bonds2

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

(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 2734668) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID2734668
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C11H21NO4/c1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6/h7H,1-6H3,(H,12,15)(H,13,14)/t7-/m1/s1
InChIKeyLRFZIPCTFBPFLX-SSDOTTSWSA-N
XLogP2.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

L-Leucine, N-((1,1-dimethylethoxy)carbonyl)-
CID 83170
N-(Methoxycarbonyl)-L-tert-leucine
CID 11263950
Boc-L-Valine
CID 83693
Tert-butoxycarbonylalanine
CID 85082
tert-Butoxycarbonyl-L-isoleucine
CID 2724762
2-N-Boc-aminopropionic acid
CID 268471
2-((Tert-butoxycarbonyl)amino)-4-methylpentanoic acid
CID 268473
Boc-DL-valine
CID 270655
2-(((Tert-butoxy)carbonyl)amino)pentanoic acid
CID 302433
2-((Tert-butoxycarbonyl)amino)-3-methylpentanoic acid
CID 433623
tert-Butoxycarbonyl-D-leucine
CID 637604
(2R)-2-(((tert-butoxy)carbonyl)amino)-3-methylbutanoic acid
CID 637605

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 2734668) is (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is LRFZIPCTFBPFLX-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H21NO4/c1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6/h7H,1-6H3,(H,12,15)(H,13,14)/t7-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 231.29 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 2734668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).