(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate

C11H23NO5 — CID 2724763

IUPAC(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
SMILESCC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)O.O
InChIInChI=1S/C11H21NO4.H2O/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5;/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14);1H2/t8-;/m1./s1
InChIKeyURQQEIOTRWJXBA-DDWIOCJRSA-N
MW249.31 g/mol
LogP1.19
Rot. Bonds4

About (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate

(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate (PubChem CID 2724763) has the molecular formula C11H23NO5 and a molecular weight of 249.31 g/mol. Its IUPAC name is (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate.

Molecular Properties

Compound Name(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
PubChem CID2724763
Molecular FormulaC11H23NO5
Molecular Weight249.31 g/mol
Exact Mass249.16
IUPAC Name(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
SMILESCC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)O.O
InChIInChI=1S/C11H21NO4.H2O/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5;/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14);1H2/t8-;/m1./s1
InChIKeyURQQEIOTRWJXBA-DDWIOCJRSA-N
XLogP1.19
TPSA107.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-Acetyl-L-leucine
CID 70912
acetyl-DL-leucine
CID 1995
N-Acetyl-D-leucine
CID 1241420
L-Leucine, N-((1,1-dimethylethoxy)carbonyl)-
CID 83170
Boc-L-Valine
CID 83693
tert-Butoxycarbonyl-L-isoleucine
CID 2724762
N2-[(1,1-dimethylethoxy)carbonyl]-L-lysine
CID 100148
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

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate?
The IUPAC name of (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate (CID 2724763) is (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate.
What is the SMILES notation for (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate?
The canonical SMILES for (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate is CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)O.O.
What is the InChIKey of (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate?
The InChIKey is URQQEIOTRWJXBA-DDWIOCJRSA-N. The full InChI is InChI=1S/C11H21NO4.H2O/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5;/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14);1H2/t8-;/m1./s1.
What are the key properties of (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate?
(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate has a molecular weight of 249.31 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate is sourced from PubChem (CID 2724763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).