ethane;(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanamide;molecular hydrogen;hydrate

C10H28N2O4 — CID 163276289

IUPACethane;(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanamide;molecular hydrogen;hydrate
SMILESCC.CC(C)[C@H](NC(=O)CCO)C(N)=O.O.[H][H].[H][H]
InChIInChI=1S/C8H16N2O3.C2H6.H2O.2H2/c1-5(2)7(8(9)13)10-6(12)3-4-11;1-2;;;/h5,7,11H,3-4H2,1-2H3,(H2,9,13)(H,10,12);1-2H3;1H2;2*1H/t7-;;;;/m0..../s1
InChIKeyMNRHINLCRVDNSI-HEDVWWMMSA-N
MW240.34 g/mol
LogP-0.31
Rot. Bonds5

About ethane;(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanamide;molecular hydrogen;hydrate

ethane;(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanamide;molecular hydrogen;hydrate (PubChem CID 163276289) has the molecular formula C10H28N2O4 and a molecular weight of 240.34 g/mol. Its IUPAC name is ethane;(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanamide;molecular hydrogen;hydrate.

Molecular Properties

Compound Nameethane;(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanamide;molecular hydrogen;hydrate
PubChem CID163276289
Molecular FormulaC10H28N2O4
Molecular Weight240.34 g/mol
Exact Mass240.20
IUPAC Nameethane;(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanamide;molecular hydrogen;hydrate
SMILESCC.CC(C)[C@H](NC(=O)CCO)C(N)=O.O.[H][H].[H][H]
InChIInChI=1S/C8H16N2O3.C2H6.H2O.2H2/c1-5(2)7(8(9)13)10-6(12)3-4-11;1-2;;;/h5,7,11H,3-4H2,1-2H3,(H2,9,13)(H,10,12);1-2H3;1H2;2*1H/t7-;;;;/m0..../s1
InChIKeyMNRHINLCRVDNSI-HEDVWWMMSA-N
XLogP-0.31
TPSA123.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-oxopentanoic acid
CID 106344071
(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanoic acid
CID 87567267
(2S)-3-methyl-2-(propanoylamino)butanamide
CID 90831361
3-methyl-2-(propanoylamino)butanamide
CID 22574980
2-[3-(tert-butylamino)propanoylamino]-3-methylbutanamide
CID 106345043
ethane;3-hydroxy-2-(3-hydroxypropanoylamino)propanamide
CID 178158629
N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2-methylbutanoylamino)hexanamide
CID 145289155
(2R)-2-acetamido-3-methylbutanamide
CID 40561650
3-methyl-2-(3-piperidin-4-yloxypropanoylamino)butanamide
CID 103920702
2-amino-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]hexanamide;molecular hydrogen
CID 154643081
(4R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-5-oxopentanoic acid
CID 166997811
2-[3-(2-aminophenyl)propanoylamino]-3-methylbutanamide
CID 107329581

Frequently Asked Questions

What is the IUPAC name of ethane;(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanamide;molecular hydrogen;hydrate?
The IUPAC name of ethane;(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanamide;molecular hydrogen;hydrate (CID 163276289) is ethane;(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanamide;molecular hydrogen;hydrate.
What is the SMILES notation for ethane;(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanamide;molecular hydrogen;hydrate?
The canonical SMILES for ethane;(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanamide;molecular hydrogen;hydrate is CC.CC(C)[C@H](NC(=O)CCO)C(N)=O.O.[H][H].[H][H].
What is the InChIKey of ethane;(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanamide;molecular hydrogen;hydrate?
The InChIKey is MNRHINLCRVDNSI-HEDVWWMMSA-N. The full InChI is InChI=1S/C8H16N2O3.C2H6.H2O.2H2/c1-5(2)7(8(9)13)10-6(12)3-4-11;1-2;;;/h5,7,11H,3-4H2,1-2H3,(H2,9,13)(H,10,12);1-2H3;1H2;2*1H/t7-;;;;/m0..../s1.
What are the key properties of ethane;(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanamide;molecular hydrogen;hydrate?
ethane;(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanamide;molecular hydrogen;hydrate has a molecular weight of 240.34 g/mol, XLogP of -0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanamide;molecular hydrogen;hydrate is sourced from PubChem (CID 163276289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).