(2S)-2-[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid

C12H24N2O4 — CID 104864085

IUPAC(2S)-2-[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid
SMILESCN(C(=O)N[C@H](C(=O)O)C(C)(C)C)C(C)(C)CO
InChIInChI=1S/C12H24N2O4/c1-11(2,3)8(9(16)17)13-10(18)14(6)12(4,5)7-15/h8,15H,7H2,1-6H3,(H,13,18)(H,16,17)/t8-/m1/s1
InChIKeyKARYPVPZOJCEDV-MRVPVSSYSA-N
MW260.33 g/mol
LogP0.90
Rot. Bonds4

About (2S)-2-[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid

(2S)-2-[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 104864085) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is (2S)-2-[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid
PubChem CID104864085
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name(2S)-2-[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid
SMILESCN(C(=O)N[C@H](C(=O)O)C(C)(C)C)C(C)(C)CO
InChIInChI=1S/C12H24N2O4/c1-11(2,3)8(9(16)17)13-10(18)14(6)12(4,5)7-15/h8,15H,7H2,1-6H3,(H,13,18)(H,16,17)/t8-/m1/s1
InChIKeyKARYPVPZOJCEDV-MRVPVSSYSA-N
XLogP0.90
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]propanoic acid
CID 104864074
(2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 46737712
(2R)-3-hydroxy-2-[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]propanoic acid
CID 104864077
(2R)-3,3-dimethyl-2-[[methyl(2-methylpropyl)carbamoyl]amino]butanoic acid
CID 103927599
(2R)-2-[[2,2-dimethylpropyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 103927908
(2S)-3,3-dimethyl-2-[[methyl(propyl)carbamoyl]amino]butanoic acid
CID 61196070
(2R)-3,3-dimethyl-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]butanoic acid
CID 113353206
(2S)-2-[bis(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 62922822
(2R)-3,3-dimethyl-2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]butanoic acid
CID 103955197
(2S)-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 61425891
2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 63228224
(2R)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-3,3-dimethylbutanoic acid
CID 102995342

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid (CID 104864085) is (2S)-2-[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid is CN(C(=O)N[C@H](C(=O)O)C(C)(C)C)C(C)(C)CO.
What is the InChIKey of (2S)-2-[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is KARYPVPZOJCEDV-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-11(2,3)8(9(16)17)13-10(18)14(6)12(4,5)7-15/h8,15H,7H2,1-6H3,(H,13,18)(H,16,17)/t8-/m1/s1.
What are the key properties of (2S)-2-[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid?
(2S)-2-[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 260.33 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 104864085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).