(2S)-2-[[2,2-dimethylpropyl(methyl)carbamoyl]amino]-4-hydroxybutanoic acid

C11H22N2O4 — CID 107827294

IUPAC(2S)-2-[[2,2-dimethylpropyl(methyl)carbamoyl]amino]-4-hydroxybutanoic acid
SMILESCN(CC(C)(C)C)C(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C11H22N2O4/c1-11(2,3)7-13(4)10(17)12-8(5-6-14)9(15)16/h8,14H,5-7H2,1-4H3,(H,12,17)(H,15,16)/t8-/m0/s1
InChIKeyLNWQUSGWDPOQHT-QMMMGPOBSA-N
MW246.31 g/mol
LogP0.51
Rot. Bonds5

About (2S)-2-[[2,2-dimethylpropyl(methyl)carbamoyl]amino]-4-hydroxybutanoic acid

(2S)-2-[[2,2-dimethylpropyl(methyl)carbamoyl]amino]-4-hydroxybutanoic acid (PubChem CID 107827294) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is (2S)-2-[[2,2-dimethylpropyl(methyl)carbamoyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,2-dimethylpropyl(methyl)carbamoyl]amino]-4-hydroxybutanoic acid
PubChem CID107827294
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Name(2S)-2-[[2,2-dimethylpropyl(methyl)carbamoyl]amino]-4-hydroxybutanoic acid
SMILESCN(CC(C)(C)C)C(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C11H22N2O4/c1-11(2,3)7-13(4)10(17)12-8(5-6-14)9(15)16/h8,14H,5-7H2,1-4H3,(H,12,17)(H,15,16)/t8-/m0/s1
InChIKeyLNWQUSGWDPOQHT-QMMMGPOBSA-N
XLogP0.51
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-hydroxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 107826407
(2R)-2-[[2,2-dimethylpropyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107827291
(2S)-4-hydroxy-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]butanoic acid
CID 107826441
(2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107826160
(2S)-4-hydroxy-2-[[methyl(pentyl)carbamoyl]amino]butanoic acid
CID 107826115
(2R)-4-hydroxy-2-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]butanoic acid
CID 107828444
(2R)-2-[[2,2-dimethylpropyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 103927908
(2R)-2-[[[2-(diethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107826744
(2S)-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]pentanoic acid
CID 107566302
(2S)-2-[[butan-2-yl(methyl)carbamoyl]amino]-4-hydroxybutanoic acid
CID 107826100
(2S)-4-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid
CID 107828909
(2R)-4-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid
CID 107828905

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,2-dimethylpropyl(methyl)carbamoyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[2,2-dimethylpropyl(methyl)carbamoyl]amino]-4-hydroxybutanoic acid (CID 107827294) is (2S)-2-[[2,2-dimethylpropyl(methyl)carbamoyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[2,2-dimethylpropyl(methyl)carbamoyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[2,2-dimethylpropyl(methyl)carbamoyl]amino]-4-hydroxybutanoic acid is CN(CC(C)(C)C)C(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-[[2,2-dimethylpropyl(methyl)carbamoyl]amino]-4-hydroxybutanoic acid?
The InChIKey is LNWQUSGWDPOQHT-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-11(2,3)7-13(4)10(17)12-8(5-6-14)9(15)16/h8,14H,5-7H2,1-4H3,(H,12,17)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-[[2,2-dimethylpropyl(methyl)carbamoyl]amino]-4-hydroxybutanoic acid?
(2S)-2-[[2,2-dimethylpropyl(methyl)carbamoyl]amino]-4-hydroxybutanoic acid has a molecular weight of 246.31 g/mol, XLogP of 0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,2-dimethylpropyl(methyl)carbamoyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107827294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).