4-[[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]methyl]benzoate

C14H18NO5- — CID 7335953

IUPAC4-[[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]methyl]benzoate
SMILESCC(C)(CO)[C@@H](O)C(=O)NCc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C14H19NO5/c1-14(2,8-16)11(17)12(18)15-7-9-3-5-10(6-4-9)13(19)20/h3-6,11,16-17H,7-8H2,1-2H3,(H,15,18)(H,19,20)/p-1/t11-/m0/s1
InChIKeyVUHLHICUIYPFET-NSHDSACASA-M
MW280.30 g/mol
LogP-0.95
Rot. Bonds6

About 4-[[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]methyl]benzoate

4-[[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]methyl]benzoate (PubChem CID 7335953) has the molecular formula C14H18NO5- and a molecular weight of 280.30 g/mol. Its IUPAC name is 4-[[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]methyl]benzoate.

Molecular Properties

Compound Name4-[[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]methyl]benzoate
PubChem CID7335953
Molecular FormulaC14H18NO5-
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name4-[[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]methyl]benzoate
SMILESCC(C)(CO)[C@@H](O)C(=O)NCc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C14H19NO5/c1-14(2,8-16)11(17)12(18)15-7-9-3-5-10(6-4-9)13(19)20/h3-6,11,16-17H,7-8H2,1-2H3,(H,15,18)(H,19,20)/p-1/t11-/m0/s1
InChIKeyVUHLHICUIYPFET-NSHDSACASA-M
XLogP-0.95
TPSA109.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]methyl]benzoate with MolForge

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Related Compounds

(2R)-2,4-dihydroxy-3,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 46830480
N-[4-[(4-fluorophenyl)methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 118353377
N-[4-(benzylamino)-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 118272081
4-(acetamidomethyl)benzoate
CID 4573914
(2R)-N-[3-(benzylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 25172418
(2R)-2,4-dihydroxy-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,3-dimethylbutanamide
CID 25170715
N-[4-[[4-(ethylcarbamoylamino)phenyl]methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 123259068
3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
CID 6997253
(2R)-N'-benzyl-2,4-dihydroxy-3,3-dimethylbutanehydrazide
CID 3048066
calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
CID 155678458
(2R)-N'-[[4-(dimethylamino)phenyl]methyl]-2,4-dihydroxy-3,3-dimethylbutanehydrazide
CID 24835923
(2S)-2-amino-4-hydroxy-N-[(4-methoxyphenyl)methyl]-3,3-dimethylbutanamide
CID 142496432

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]methyl]benzoate?
The IUPAC name of 4-[[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]methyl]benzoate (CID 7335953) is 4-[[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]methyl]benzoate.
What is the SMILES notation for 4-[[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]methyl]benzoate?
The canonical SMILES for 4-[[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]methyl]benzoate is CC(C)(CO)[C@@H](O)C(=O)NCc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]methyl]benzoate?
The InChIKey is VUHLHICUIYPFET-NSHDSACASA-M. The full InChI is InChI=1S/C14H19NO5/c1-14(2,8-16)11(17)12(18)15-7-9-3-5-10(6-4-9)13(19)20/h3-6,11,16-17H,7-8H2,1-2H3,(H,15,18)(H,19,20)/p-1/t11-/m0/s1.
What are the key properties of 4-[[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]methyl]benzoate?
4-[[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]methyl]benzoate has a molecular weight of 280.30 g/mol, XLogP of -0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]methyl]benzoate is sourced from PubChem (CID 7335953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).