(2S)-2-[[5-(ethylamino)-5-oxopentanoyl]amino]-3-methylbutanoic acid

C12H22N2O4 — CID 119359647

IUPAC(2S)-2-[[5-(ethylamino)-5-oxopentanoyl]amino]-3-methylbutanoic acid
SMILESCCNC(=O)CCCC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C12H22N2O4/c1-4-13-9(15)6-5-7-10(16)14-11(8(2)3)12(17)18/h8,11H,4-7H2,1-3H3,(H,13,15)(H,14,16)(H,17,18)/t11-/m0/s1
InChIKeyPEEXHJLEDRORKA-NSHDSACASA-N
MW258.32 g/mol
LogP0.52
Rot. Bonds8

About (2S)-2-[[5-(ethylamino)-5-oxopentanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[5-(ethylamino)-5-oxopentanoyl]amino]-3-methylbutanoic acid (PubChem CID 119359647) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2S)-2-[[5-(ethylamino)-5-oxopentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-(ethylamino)-5-oxopentanoyl]amino]-3-methylbutanoic acid
PubChem CID119359647
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name(2S)-2-[[5-(ethylamino)-5-oxopentanoyl]amino]-3-methylbutanoic acid
SMILESCCNC(=O)CCCC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C12H22N2O4/c1-4-13-9(15)6-5-7-10(16)14-11(8(2)3)12(17)18/h8,11H,4-7H2,1-3H3,(H,13,15)(H,14,16)(H,17,18)/t11-/m0/s1
InChIKeyPEEXHJLEDRORKA-NSHDSACASA-N
XLogP0.52
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[5-(ethylamino)-5-oxopentanoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2R)-2-[[5-(ethylamino)-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 119368410
2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632
(2R)-3-methyl-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid
CID 92919705
sodium;hydride;(2S)-3-methyl-2-(tetradecanoylamino)butanoic acid
CID 174755034
(2S)-2-[[(2S)-2-[[8-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 100915022
2-(6-aminohexanoylamino)-3-methylbutanoic acid
CID 61157155
2-[[2-[[12-[[1-[(1-carboxy-2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-12-oxododecanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 10371775
(2S)-2-(hex-5-enoylamino)-3-methylbutanoic acid
CID 119359893
(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanoic acid
CID 87567267
2-[11-[hydroxy(dimethyl)silyl]undecanoylamino]-3-methylbutanoic acid
CID 71319242

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(ethylamino)-5-oxopentanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[5-(ethylamino)-5-oxopentanoyl]amino]-3-methylbutanoic acid (CID 119359647) is (2S)-2-[[5-(ethylamino)-5-oxopentanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[5-(ethylamino)-5-oxopentanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[5-(ethylamino)-5-oxopentanoyl]amino]-3-methylbutanoic acid is CCNC(=O)CCCC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[5-(ethylamino)-5-oxopentanoyl]amino]-3-methylbutanoic acid?
The InChIKey is PEEXHJLEDRORKA-NSHDSACASA-N. The full InChI is InChI=1S/C12H22N2O4/c1-4-13-9(15)6-5-7-10(16)14-11(8(2)3)12(17)18/h8,11H,4-7H2,1-3H3,(H,13,15)(H,14,16)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-[[5-(ethylamino)-5-oxopentanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[5-(ethylamino)-5-oxopentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.52, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(ethylamino)-5-oxopentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 119359647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).