(2S)-2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-3-methylbutanoic acid

C12H25N3O3 — CID 54968042

IUPAC(2S)-2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-3-methylbutanoic acid
SMILESCC(CCN(C)C)NC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C12H25N3O3/c1-8(2)10(11(16)17)14-12(18)13-9(3)6-7-15(4)5/h8-10H,6-7H2,1-5H3,(H,16,17)(H2,13,14,18)/t9?,10-/m0/s1
InChIKeyDACOCDJYSVOXLU-AXDSSHIGSA-N
MW259.35 g/mol
LogP0.74
Rot. Bonds7

About (2S)-2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-3-methylbutanoic acid

(2S)-2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-3-methylbutanoic acid (PubChem CID 54968042) has the molecular formula C12H25N3O3 and a molecular weight of 259.35 g/mol. Its IUPAC name is (2S)-2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-3-methylbutanoic acid
PubChem CID54968042
Molecular FormulaC12H25N3O3
Molecular Weight259.35 g/mol
Exact Mass259.19
IUPAC Name(2S)-2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-3-methylbutanoic acid
SMILESCC(CCN(C)C)NC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C12H25N3O3/c1-8(2)10(11(16)17)14-12(18)13-9(3)6-7-15(4)5/h8-10H,6-7H2,1-5H3,(H,16,17)(H2,13,14,18)/t9?,10-/m0/s1
InChIKeyDACOCDJYSVOXLU-AXDSSHIGSA-N
XLogP0.74
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-3-methylbutanoic acid
CID 82939192
2-[4-(dimethylamino)butan-2-ylamino]-3-methylbutanoic acid
CID 103246578
3-methyl-2-(4-methylpentan-2-ylcarbamoylamino)butanoic acid
CID 61198782
(2R)-3-methyl-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid
CID 104864351
(2R)-4-amino-2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-4-oxobutanoic acid
CID 107826942
(2S)-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 63701166
3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoic acid
CID 5149828
(2R)-2-(hexan-3-ylcarbamoylamino)-3-methylbutanoic acid
CID 79010118
2-(hexan-3-ylcarbamoylamino)-3-methylbutanoic acid
CID 62117292
3-[4-(dimethylamino)butan-2-ylcarbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65264235
(2R)-2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-3-methylbutanoic acid
CID 79009736
(2S)-2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid
CID 61203178

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-3-methylbutanoic acid (CID 54968042) is (2S)-2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-3-methylbutanoic acid is CC(CCN(C)C)NC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-3-methylbutanoic acid?
The InChIKey is DACOCDJYSVOXLU-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H25N3O3/c1-8(2)10(11(16)17)14-12(18)13-9(3)6-7-15(4)5/h8-10H,6-7H2,1-5H3,(H,16,17)(H2,13,14,18)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-3-methylbutanoic acid?
(2S)-2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-3-methylbutanoic acid has a molecular weight of 259.35 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 54968042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).