methyl (2R)-2-[[(2R,4R)-2-(2-methylprop-1-enyl)oxane-4-carbonyl]amino]-2-phenylacetate

C19H25NO4 — CID 102170504

IUPACmethyl (2R)-2-[[(2R,4R)-2-(2-methylprop-1-enyl)oxane-4-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@H](NC(=O)[C@@H]1CCO[C@@H](C=C(C)C)C1)c1ccccc1
InChIInChI=1S/C19H25NO4/c1-13(2)11-16-12-15(9-10-24-16)18(21)20-17(19(22)23-3)14-7-5-4-6-8-14/h4-8,11,15-17H,9-10,12H2,1-3H3,(H,20,21)/t15-,16+,17-/m1/s1
InChIKeyUTLMIEYEVYLHLN-IXDOHACOSA-N
MW331.41 g/mol
LogP2.78
Rot. Bonds5

About methyl (2R)-2-[[(2R,4R)-2-(2-methylprop-1-enyl)oxane-4-carbonyl]amino]-2-phenylacetate

methyl (2R)-2-[[(2R,4R)-2-(2-methylprop-1-enyl)oxane-4-carbonyl]amino]-2-phenylacetate (PubChem CID 102170504) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R,4R)-2-(2-methylprop-1-enyl)oxane-4-carbonyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2R,4R)-2-(2-methylprop-1-enyl)oxane-4-carbonyl]amino]-2-phenylacetate
PubChem CID102170504
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Namemethyl (2R)-2-[[(2R,4R)-2-(2-methylprop-1-enyl)oxane-4-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@H](NC(=O)[C@@H]1CCO[C@@H](C=C(C)C)C1)c1ccccc1
InChIInChI=1S/C19H25NO4/c1-13(2)11-16-12-15(9-10-24-16)18(21)20-17(19(22)23-3)14-7-5-4-6-8-14/h4-8,11,15-17H,9-10,12H2,1-3H3,(H,20,21)/t15-,16+,17-/m1/s1
InChIKeyUTLMIEYEVYLHLN-IXDOHACOSA-N
XLogP2.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[(3R,5S)-3,5-bis[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid
CID 122202039
methyl (2S)-2-[[(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carbonyl]amino]-2-phenylacetate
CID 15519471
methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683
N-(2-oxo-1-phenylpropyl)cyclopropanecarboxamide
CID 134269746
(2S)-2-(oxane-4-carbonylamino)-2-phenylacetic acid
CID 28778740
methyl 2-(cyclopropanecarbonylamino)-2-(4-fluorophenyl)acetate
CID 130277314
methyl (2S)-2-(cyclopropylcarbamoylamino)-2-phenylacetate
CID 71308112
methyl (2R)-2-[[2-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamoyl]benzoyl]amino]-2-phenylacetate
CID 26791246
methyl 2-[4-(cyclopropanecarbonylamino)butanoylamino]-2-phenylacetate
CID 60613351
3-[(2-methyloxane-4-carbonyl)amino]-3-phenylpropanoic acid
CID 120512412
methyl 2-(cyclohexylamino)-2-phenylacetate
CID 3755192
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylacetate;hydrochloride
CID 142643304

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2R,4R)-2-(2-methylprop-1-enyl)oxane-4-carbonyl]amino]-2-phenylacetate?
The IUPAC name of methyl (2R)-2-[[(2R,4R)-2-(2-methylprop-1-enyl)oxane-4-carbonyl]amino]-2-phenylacetate (CID 102170504) is methyl (2R)-2-[[(2R,4R)-2-(2-methylprop-1-enyl)oxane-4-carbonyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2R)-2-[[(2R,4R)-2-(2-methylprop-1-enyl)oxane-4-carbonyl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2R)-2-[[(2R,4R)-2-(2-methylprop-1-enyl)oxane-4-carbonyl]amino]-2-phenylacetate is COC(=O)[C@H](NC(=O)[C@@H]1CCO[C@@H](C=C(C)C)C1)c1ccccc1.
What is the InChIKey of methyl (2R)-2-[[(2R,4R)-2-(2-methylprop-1-enyl)oxane-4-carbonyl]amino]-2-phenylacetate?
The InChIKey is UTLMIEYEVYLHLN-IXDOHACOSA-N. The full InChI is InChI=1S/C19H25NO4/c1-13(2)11-16-12-15(9-10-24-16)18(21)20-17(19(22)23-3)14-7-5-4-6-8-14/h4-8,11,15-17H,9-10,12H2,1-3H3,(H,20,21)/t15-,16+,17-/m1/s1.
What are the key properties of methyl (2R)-2-[[(2R,4R)-2-(2-methylprop-1-enyl)oxane-4-carbonyl]amino]-2-phenylacetate?
methyl (2R)-2-[[(2R,4R)-2-(2-methylprop-1-enyl)oxane-4-carbonyl]amino]-2-phenylacetate has a molecular weight of 331.41 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2R,4R)-2-(2-methylprop-1-enyl)oxane-4-carbonyl]amino]-2-phenylacetate is sourced from PubChem (CID 102170504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).