(2R)-3-methyl-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid

C12H22N2O4 — CID 92919705

IUPAC(2R)-3-methyl-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid
SMILESCCCNC(=O)CCC(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C12H22N2O4/c1-4-7-13-9(15)5-6-10(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-/m1/s1
InChIKeyAYXPGCFDBVVXDZ-LLVKDONJSA-N
MW258.32 g/mol
LogP0.52
Rot. Bonds8

About (2R)-3-methyl-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid

(2R)-3-methyl-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid (PubChem CID 92919705) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid
PubChem CID92919705
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name(2R)-3-methyl-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid
SMILESCCCNC(=O)CCC(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C12H22N2O4/c1-4-7-13-9(15)5-6-10(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-/m1/s1
InChIKeyAYXPGCFDBVVXDZ-LLVKDONJSA-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

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Related Compounds

2-[[4-(2-methoxyethylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 82043220
(2S)-2-[[5-(ethylamino)-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 119359647
(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)-2-(3-acetamidopropanoylamino)-3-methylbutanoic acid
CID 79010789
(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanoic acid
CID 87567267
sodium;hydride;(2S)-3-methyl-2-(tetradecanoylamino)butanoic acid
CID 174755034
(2S)-2-[3-(tert-butylamino)propanoylamino]-3-methylbutanoic acid
CID 61174193
(2R)-2-(4,4-dimethylpentanoylamino)-3-methylbutanoic acid
CID 119368120
2-[(2-carboxyacetyl)amino]-3-methylbutanoic acid
CID 62232475

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid (CID 92919705) is (2R)-3-methyl-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid is CCCNC(=O)CCC(=O)N[C@@H](C(=O)O)C(C)C.
What is the InChIKey of (2R)-3-methyl-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid?
The InChIKey is AYXPGCFDBVVXDZ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-4-7-13-9(15)5-6-10(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-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid?
(2R)-3-methyl-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic 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 (2R)-3-methyl-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid is sourced from PubChem (CID 92919705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).