(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-4-(dimethylamino)butanoyl]-methylamino]-3-methylbutanamide

C17H34N4O3 — CID 118028464

IUPAC(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-4-(dimethylamino)butanoyl]-methylamino]-3-methylbutanamide
SMILESCCCC(=O)N(C)[C@H](CCN(C)C)C(=O)N(C)[C@H](C(N)=O)C(C)C
InChIInChI=1S/C17H34N4O3/c1-8-9-14(22)20(6)13(10-11-19(4)5)17(24)21(7)15(12(2)3)16(18)23/h12-13,15H,8-11H2,1-7H3,(H2,18,23)/t13-,15+/m1/s1
InChIKeyGXFFDDYVAGMBMR-HIFRSBDPSA-N
MW342.48 g/mol
LogP0.53
Rot. Bonds10

About (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-4-(dimethylamino)butanoyl]-methylamino]-3-methylbutanamide

(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-4-(dimethylamino)butanoyl]-methylamino]-3-methylbutanamide (PubChem CID 118028464) has the molecular formula C17H34N4O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-4-(dimethylamino)butanoyl]-methylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-4-(dimethylamino)butanoyl]-methylamino]-3-methylbutanamide
PubChem CID118028464
Molecular FormulaC17H34N4O3
Molecular Weight342.48 g/mol
Exact Mass342.26
IUPAC Name(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-4-(dimethylamino)butanoyl]-methylamino]-3-methylbutanamide
SMILESCCCC(=O)N(C)[C@H](CCN(C)C)C(=O)N(C)[C@H](C(N)=O)C(C)C
InChIInChI=1S/C17H34N4O3/c1-8-9-14(22)20(6)13(10-11-19(4)5)17(24)21(7)15(12(2)3)16(18)23/h12-13,15H,8-11H2,1-7H3,(H2,18,23)/t13-,15+/m1/s1
InChIKeyGXFFDDYVAGMBMR-HIFRSBDPSA-N
XLogP0.53
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-hydroxyacetyl]-methylamino]-4-methylpentanamide
CID 90429913
2-[butyl(methyl)amino]-3-methylbutanamide
CID 82040476
2-[3-(dimethylamino)propanoyl-methylamino]-3-methylbutanoic acid
CID 110834656
N-[(2R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N-methyl-3-oxodecanamide
CID 162656354
(2R)-N-[(2S)-1-amino-4-hydroxy-4-methyl-1-oxopentan-2-yl]-2-[butanoyl(methyl)amino]-5-hydroxy-4-(hydroxymethyl)-N-methylpentanamide
CID 118889957
4-(dimethylamino)-2-methylbutanamide;hydrochloride
CID 143130107
2-[butanoyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-4-oxopentanamide;ethane
CID 145117042
1-[4-(dimethylamino)butan-2-yl]-1-methylurea;molecular hydrogen
CID 145235896
(2S)-2-[4-aminopentanoyl(methyl)amino]-N-carbamoyl-N,3-dimethylbutanamide
CID 88911664
ethyl 2-[3-hydroxypropanoyl(methyl)amino]-3-methylbutanoate
CID 168971540
(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-propan-2-ylsulfanylacetyl]-methylamino]-4-methylpentanamide
CID 118882604
N-butan-2-yl-3-(dimethylamino)-N-methylpropanamide
CID 167181604

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-4-(dimethylamino)butanoyl]-methylamino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-4-(dimethylamino)butanoyl]-methylamino]-3-methylbutanamide (CID 118028464) is (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-4-(dimethylamino)butanoyl]-methylamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-4-(dimethylamino)butanoyl]-methylamino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-4-(dimethylamino)butanoyl]-methylamino]-3-methylbutanamide is CCCC(=O)N(C)[C@H](CCN(C)C)C(=O)N(C)[C@H](C(N)=O)C(C)C.
What is the InChIKey of (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-4-(dimethylamino)butanoyl]-methylamino]-3-methylbutanamide?
The InChIKey is GXFFDDYVAGMBMR-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H34N4O3/c1-8-9-14(22)20(6)13(10-11-19(4)5)17(24)21(7)15(12(2)3)16(18)23/h12-13,15H,8-11H2,1-7H3,(H2,18,23)/t13-,15+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-4-(dimethylamino)butanoyl]-methylamino]-3-methylbutanamide?
(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-4-(dimethylamino)butanoyl]-methylamino]-3-methylbutanamide has a molecular weight of 342.48 g/mol, XLogP of 0.53, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-4-(dimethylamino)butanoyl]-methylamino]-3-methylbutanamide is sourced from PubChem (CID 118028464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).