(2S)-3,3-dimethyl-2-(2-methylbutan-2-ylcarbamoylamino)butanoic acid

C12H24N2O3 — CID 61187872

IUPAC(2S)-3,3-dimethyl-2-(2-methylbutan-2-ylcarbamoylamino)butanoic acid
SMILESCCC(C)(C)NC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C12H24N2O3/c1-7-12(5,6)14-10(17)13-8(9(15)16)11(2,3)4/h8H,7H2,1-6H3,(H,15,16)(H2,13,14,17)/t8-/m1/s1
InChIKeyINHYCVDSXCKXCQ-MRVPVSSYSA-N
MW244.33 g/mol
LogP1.97
Rot. Bonds4

About (2S)-3,3-dimethyl-2-(2-methylbutan-2-ylcarbamoylamino)butanoic acid

(2S)-3,3-dimethyl-2-(2-methylbutan-2-ylcarbamoylamino)butanoic acid (PubChem CID 61187872) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-(2-methylbutan-2-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-(2-methylbutan-2-ylcarbamoylamino)butanoic acid
PubChem CID61187872
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name(2S)-3,3-dimethyl-2-(2-methylbutan-2-ylcarbamoylamino)butanoic acid
SMILESCCC(C)(C)NC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C12H24N2O3/c1-7-12(5,6)14-10(17)13-8(9(15)16)11(2,3)4/h8H,7H2,1-6H3,(H,15,16)(H2,13,14,17)/t8-/m1/s1
InChIKeyINHYCVDSXCKXCQ-MRVPVSSYSA-N
XLogP1.97
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(ethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 43468018
(2R)-2-(2-aminoethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927689
2-[(1-carboxy-2,2-dimethylpropyl)carbamoylamino]pentanedioic acid;propane
CID 144741623
(2S)-2-[(2-amino-2-ethylbutanoyl)amino]-3,3-dimethylbutanoic acid
CID 79813832
(2R)-2-[(2-amino-2-methylbutanoyl)amino]-3,3-dimethylbutanoic acid
CID 103927163
(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoic acid
CID 61143229
(2R)-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 113353179
(2R)-2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927781
2-(2-methylbutan-2-ylcarbamoylamino)-2-phenylacetic acid
CID 61187307
(2S)-3,3-dimethyl-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid
CID 61478990
(2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 113499263
1-tert-butyl-3-(2,2-dimethyl-4-oxohexan-3-yl)urea
CID 88922406

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-(2-methylbutan-2-ylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-(2-methylbutan-2-ylcarbamoylamino)butanoic acid (CID 61187872) is (2S)-3,3-dimethyl-2-(2-methylbutan-2-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-(2-methylbutan-2-ylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-(2-methylbutan-2-ylcarbamoylamino)butanoic acid is CCC(C)(C)NC(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-3,3-dimethyl-2-(2-methylbutan-2-ylcarbamoylamino)butanoic acid?
The InChIKey is INHYCVDSXCKXCQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-7-12(5,6)14-10(17)13-8(9(15)16)11(2,3)4/h8H,7H2,1-6H3,(H,15,16)(H2,13,14,17)/t8-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-(2-methylbutan-2-ylcarbamoylamino)butanoic acid?
(2S)-3,3-dimethyl-2-(2-methylbutan-2-ylcarbamoylamino)butanoic acid has a molecular weight of 244.33 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-(2-methylbutan-2-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 61187872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).