(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoic acid

C13H26N2O3 — CID 119363456

IUPAC(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-8(2)7-10(13(17)18)14-12(16)11(9(3)4)15(5)6/h8-11H,7H2,1-6H3,(H,14,16)(H,17,18)/t10-,11+/m1/s1
InChIKeyCRRFMEZFMDJKPF-MNOVXSKESA-N
MW258.36 g/mol
LogP1.19
Rot. Bonds7

About (2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoic acid

(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoic acid (PubChem CID 119363456) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoic acid
PubChem CID119363456
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-8(2)7-10(13(17)18)14-12(16)11(9(3)4)15(5)6/h8-11H,7H2,1-6H3,(H,14,16)(H,17,18)/t10-,11+/m1/s1
InChIKeyCRRFMEZFMDJKPF-MNOVXSKESA-N
XLogP1.19
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]hexanoic acid
CID 120614783
2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 78973229
2-(dimethylcarbamoylamino)-4-methylpentanoic acid
CID 61194019
(2R)-2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 6992390
4-methyl-2-[[methyl(propan-2-yl)carbamoyl]amino]pentanoic acid
CID 61181963
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoic acid;hydrate
CID 90482817
4-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]pentanoic acid
CID 79202207
2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18232414
(2S)-2-[[(2S)-2-(acetyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl]amino]-4-(113C)methyl(1,2,3,4,5-13C5)pentanoic acid
CID 117064517
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 13037660
(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 54018653
(2S)-4-methyl-2-(2-methylsulfanylpropanoylamino)pentanoic acid
CID 119361586

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoic acid (CID 119363456) is (2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is CRRFMEZFMDJKPF-MNOVXSKESA-N. The full InChI is InChI=1S/C13H26N2O3/c1-8(2)7-10(13(17)18)14-12(16)11(9(3)4)15(5)6/h8-11H,7H2,1-6H3,(H,14,16)(H,17,18)/t10-,11+/m1/s1.
What are the key properties of (2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoic acid?
(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 258.36 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119363456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).