2-methylpropoxycarbonyl (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C18H25NO6 — CID 86648977

IUPAC2-methylpropoxycarbonyl (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)COC(=O)OC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C18H25NO6/c1-12(2)10-24-18(22)25-16(20)15(13(3)4)19-17(21)23-11-14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3,(H,19,21)/t15-/m1/s1
InChIKeyUTDZVSLEGHRUCD-OAHLLOKOSA-N
MW351.40 g/mol
LogP3.27
Rot. Bonds7

About 2-methylpropoxycarbonyl (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

2-methylpropoxycarbonyl (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 86648977) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-methylpropoxycarbonyl (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name2-methylpropoxycarbonyl (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID86648977
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name2-methylpropoxycarbonyl (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)COC(=O)OC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C18H25NO6/c1-12(2)10-24-18(22)25-16(20)15(13(3)4)19-17(21)23-11-14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3,(H,19,21)/t15-/m1/s1
InChIKeyUTDZVSLEGHRUCD-OAHLLOKOSA-N
XLogP3.27
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methylpropoxycarbonyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 11001824
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride
CID 129218181
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
(2,3,4,5,6-pentachlorophenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22790965
phenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3882664
benzyl N-[(2R)-1-[[(2R)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 154094352
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
2-methylpropyl 2-(2-methylpropoxy)-2-(phenylmethoxycarbonylamino)acetate
CID 10759382

Frequently Asked Questions

What is the IUPAC name of 2-methylpropoxycarbonyl (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of 2-methylpropoxycarbonyl (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 86648977) is 2-methylpropoxycarbonyl (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for 2-methylpropoxycarbonyl (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for 2-methylpropoxycarbonyl (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(C)COC(=O)OC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of 2-methylpropoxycarbonyl (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is UTDZVSLEGHRUCD-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H25NO6/c1-12(2)10-24-18(22)25-16(20)15(13(3)4)19-17(21)23-11-14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3,(H,19,21)/t15-/m1/s1.
What are the key properties of 2-methylpropoxycarbonyl (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
2-methylpropoxycarbonyl (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 351.40 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropoxycarbonyl (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 86648977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).