[(2S)-1-[benzyl(2,2-dimethylbutanoyl)amino]oxy-3-methyl-1-oxobutan-2-yl]carbamic acid

C19H28N2O5 — CID 166732033

IUPAC[(2S)-1-[benzyl(2,2-dimethylbutanoyl)amino]oxy-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCCC(C)(C)C(=O)N(Cc1ccccc1)OC(=O)[C@@H](NC(=O)O)C(C)C
InChIInChI=1S/C19H28N2O5/c1-6-19(4,5)17(23)21(12-14-10-8-7-9-11-14)26-16(22)15(13(2)3)20-18(24)25/h7-11,13,15,20H,6,12H2,1-5H3,(H,24,25)/t15-/m0/s1
InChIKeyMHEVVZAIVSNJBO-HNNXBMFYSA-N
MW364.44 g/mol
LogP3.20
Rot. Bonds7

About [(2S)-1-[benzyl(2,2-dimethylbutanoyl)amino]oxy-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[benzyl(2,2-dimethylbutanoyl)amino]oxy-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 166732033) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is [(2S)-1-[benzyl(2,2-dimethylbutanoyl)amino]oxy-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[benzyl(2,2-dimethylbutanoyl)amino]oxy-3-methyl-1-oxobutan-2-yl]carbamic acid
PubChem CID166732033
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name[(2S)-1-[benzyl(2,2-dimethylbutanoyl)amino]oxy-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCCC(C)(C)C(=O)N(Cc1ccccc1)OC(=O)[C@@H](NC(=O)O)C(C)C
InChIInChI=1S/C19H28N2O5/c1-6-19(4,5)17(23)21(12-14-10-8-7-9-11-14)26-16(22)15(13(2)3)20-18(24)25/h7-11,13,15,20H,6,12H2,1-5H3,(H,24,25)/t15-/m0/s1
InChIKeyMHEVVZAIVSNJBO-HNNXBMFYSA-N
XLogP3.20
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2,2-dimethylbutanehydrazide
CID 178067841
[benzyl-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]amino] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 102224726
ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
tert-butyl N-[benzyl(2,2-dimethylbutanoyl)amino]carbamate
CID 178067850
benzyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate
CID 165166794
N-benzyl-N-(2-hydroxyethyl)-2,2-dimethylbutanamide
CID 62679186
benzyl(butan-2-yl)carbamic acid
CID 18954164
(2R)-2-[[benzyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid
CID 79010087
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
N-benzyl-2,2-dimethyl-N-[(1S)-1-phenylethyl]propanamide
CID 126749944
N-benzyl-N-(1-methoxypropan-2-yl)-2,2-dimethylpropanamide
CID 117060748
2-hydroxyethyl N-benzyl-N-butan-2-ylcarbamate
CID 79345421

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[benzyl(2,2-dimethylbutanoyl)amino]oxy-3-methyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[benzyl(2,2-dimethylbutanoyl)amino]oxy-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 166732033) is [(2S)-1-[benzyl(2,2-dimethylbutanoyl)amino]oxy-3-methyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[benzyl(2,2-dimethylbutanoyl)amino]oxy-3-methyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[benzyl(2,2-dimethylbutanoyl)amino]oxy-3-methyl-1-oxobutan-2-yl]carbamic acid is CCC(C)(C)C(=O)N(Cc1ccccc1)OC(=O)[C@@H](NC(=O)O)C(C)C.
What is the InChIKey of [(2S)-1-[benzyl(2,2-dimethylbutanoyl)amino]oxy-3-methyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is MHEVVZAIVSNJBO-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-6-19(4,5)17(23)21(12-14-10-8-7-9-11-14)26-16(22)15(13(2)3)20-18(24)25/h7-11,13,15,20H,6,12H2,1-5H3,(H,24,25)/t15-/m0/s1.
What are the key properties of [(2S)-1-[benzyl(2,2-dimethylbutanoyl)amino]oxy-3-methyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-1-[benzyl(2,2-dimethylbutanoyl)amino]oxy-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 364.44 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[benzyl(2,2-dimethylbutanoyl)amino]oxy-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 166732033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).