(2S)-2-benzamido-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C16H21NO5 — CID 134918645

IUPAC(2S)-2-benzamido-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C[C@](C)(NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO5/c1-15(2,3)22-12(18)10-16(4,14(20)21)17-13(19)11-8-6-5-7-9-11/h5-9H,10H2,1-4H3,(H,17,19)(H,20,21)/t16-/m0/s1
InChIKeyVCOHARPCVGSYFP-INIZCTEOSA-N
MW307.35 g/mol
LogP1.99
Rot. Bonds5

About (2S)-2-benzamido-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

(2S)-2-benzamido-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 134918645) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is (2S)-2-benzamido-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-benzamido-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID134918645
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name(2S)-2-benzamido-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C[C@](C)(NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO5/c1-15(2,3)22-12(18)10-16(4,14(20)21)17-13(19)11-8-6-5-7-9-11/h5-9H,10H2,1-4H3,(H,17,19)(H,20,21)/t16-/m0/s1
InChIKeyVCOHARPCVGSYFP-INIZCTEOSA-N
XLogP1.99
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 95664
N-Benzoyl-L-aspartic acid
CID 205448
N-Benzoyl-2-methylalanine
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1-(Benzoylamino)cyclopentanecarboxylic acid
CID 229300
N-benzoylisovaline
CID 11836764
(2S)-2-[[2-[[2-[[(1S)-1,2-dicarboxyethyl]carbamoyl]phenyl]diselanyl]benzoyl]amino]butanedioic acid
CID 127041898
2-(Benzoylamino)-2-methylmalonic acid
CID 274179
Sodium 2-benzamido-4-hydroxy-4-oxobutanoate
CID 44356024
(2S)-2-amino-3-benzamidobutanedioic acid
CID 134143016
2-Benzoylamino-2-trifluoromethyl-4-pentenoic acid
CID 14162974
2-(N-benzoylamino)-3-methyl-2-trifluoromethyl-pent-4-enoic acid
CID 14578780
2-(N-benzoylamino)-2-trifluoromethyl-hepta-3,4-dienoic acid
CID 14578784

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzamido-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-benzamido-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 134918645) is (2S)-2-benzamido-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-benzamido-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-benzamido-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)(C)OC(=O)C[C@](C)(NC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-benzamido-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is VCOHARPCVGSYFP-INIZCTEOSA-N. The full InChI is InChI=1S/C16H21NO5/c1-15(2,3)22-12(18)10-16(4,14(20)21)17-13(19)11-8-6-5-7-9-11/h5-9H,10H2,1-4H3,(H,17,19)(H,20,21)/t16-/m0/s1.
What are the key properties of (2S)-2-benzamido-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
(2S)-2-benzamido-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 307.35 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzamido-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 134918645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).