(2S)-3-methyl-2-(propanoylamino)butanamide

C8H16N2O2 — CID 90831361

IUPAC(2S)-3-methyl-2-(propanoylamino)butanamide
SMILESCCC(=O)N[C@H](C(N)=O)C(C)C
InChIInChI=1S/C8H16N2O2/c1-4-6(11)10-7(5(2)3)8(9)12/h5,7H,4H2,1-3H3,(H2,9,12)(H,10,11)/t7-/m0/s1
InChIKeyDLEHDOOGXUHXCB-ZETCQYMHSA-N
MW172.23 g/mol
LogP0.02
Rot. Bonds4

About (2S)-3-methyl-2-(propanoylamino)butanamide

(2S)-3-methyl-2-(propanoylamino)butanamide (PubChem CID 90831361) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is (2S)-3-methyl-2-(propanoylamino)butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-(propanoylamino)butanamide
PubChem CID90831361
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name(2S)-3-methyl-2-(propanoylamino)butanamide
SMILESCCC(=O)N[C@H](C(N)=O)C(C)C
InChIInChI=1S/C8H16N2O2/c1-4-6(11)10-7(5(2)3)8(9)12/h5,7H,4H2,1-3H3,(H2,9,12)(H,10,11)/t7-/m0/s1
InChIKeyDLEHDOOGXUHXCB-ZETCQYMHSA-N
XLogP0.02
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-(propanoylamino)butanamide
CID 22574980
5-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-oxopentanoic acid
CID 106344071
(2R)-2-acetamido-3-methylbutanamide
CID 40561650
ethane;(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanamide;molecular hydrogen;hydrate
CID 163276289
N-(2,5,5-trimethyl-4-oxohexan-3-yl)propanamide
CID 126543294
(2S)-2-amino-N-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]-3-methylbutanamide
CID 103884969
2-[3-(tert-butylamino)propanoylamino]-3-methylbutanamide
CID 106345043
N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2-methylbutanoylamino)hexanamide
CID 145289155
2-(2-aminopropanoylamino)-3-methylbutanamide
CID 22282408
2-[[3-(ethylamino)-2-methylpropanoyl]amino]-3-methylbutanamide
CID 106344993
2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide
CID 164901946
2-[(2-anilinoacetyl)amino]-3-methylbutanamide
CID 113248506

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(propanoylamino)butanamide?
The IUPAC name of (2S)-3-methyl-2-(propanoylamino)butanamide (CID 90831361) is (2S)-3-methyl-2-(propanoylamino)butanamide.
What is the SMILES notation for (2S)-3-methyl-2-(propanoylamino)butanamide?
The canonical SMILES for (2S)-3-methyl-2-(propanoylamino)butanamide is CCC(=O)N[C@H](C(N)=O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-(propanoylamino)butanamide?
The InChIKey is DLEHDOOGXUHXCB-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-4-6(11)10-7(5(2)3)8(9)12/h5,7H,4H2,1-3H3,(H2,9,12)(H,10,11)/t7-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(propanoylamino)butanamide?
(2S)-3-methyl-2-(propanoylamino)butanamide has a molecular weight of 172.23 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(propanoylamino)butanamide is sourced from PubChem (CID 90831361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).