methyl 3-oxo-2-[(R)-phenyl-(prop-2-enoxycarbonylamino)methyl]butanoate

C16H19NO5 — CID 89384806

IUPACmethyl 3-oxo-2-[(R)-phenyl-(prop-2-enoxycarbonylamino)methyl]butanoate
SMILESC=CCOC(=O)N[C@@H](c1ccccc1)C(C(C)=O)C(=O)OC
InChIInChI=1S/C16H19NO5/c1-4-10-22-16(20)17-14(12-8-6-5-7-9-12)13(11(2)18)15(19)21-3/h4-9,13-14H,1,10H2,2-3H3,(H,17,20)/t13?,14-/m0/s1
InChIKeyGQBSZNHBPUKIIQ-KZUDCZAMSA-N
MW305.33 g/mol
LogP2.02
Rot. Bonds7

About methyl 3-oxo-2-[(R)-phenyl-(prop-2-enoxycarbonylamino)methyl]butanoate

methyl 3-oxo-2-[(R)-phenyl-(prop-2-enoxycarbonylamino)methyl]butanoate (PubChem CID 89384806) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is methyl 3-oxo-2-[(R)-phenyl-(prop-2-enoxycarbonylamino)methyl]butanoate.

Molecular Properties

Compound Namemethyl 3-oxo-2-[(R)-phenyl-(prop-2-enoxycarbonylamino)methyl]butanoate
PubChem CID89384806
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Namemethyl 3-oxo-2-[(R)-phenyl-(prop-2-enoxycarbonylamino)methyl]butanoate
SMILESC=CCOC(=O)N[C@@H](c1ccccc1)C(C(C)=O)C(=O)OC
InChIInChI=1S/C16H19NO5/c1-4-10-22-16(20)17-14(12-8-6-5-7-9-12)13(11(2)18)15(19)21-3/h4-9,13-14H,1,10H2,2-3H3,(H,17,20)/t13?,14-/m0/s1
InChIKeyGQBSZNHBPUKIIQ-KZUDCZAMSA-N
XLogP2.02
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(prop-2-enyl) 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 23659168
propyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate
CID 143398455
2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid
CID 14854186
dimethyl 2-acetyl-3-phenylbutanedioate
CID 67244265
ethyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxobutanoate
CID 46913460
methyl 2-[(R)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate
CID 23872060
methyl 2-acetyl-3-phenylbutanoate
CID 12561390
methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate
CID 102026591
benzyl N-[2-acetyl-1-(4-methylphenyl)-3-oxobutyl]carbamate
CID 59510772
prop-2-enyl (E,3R)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate
CID 102186140
methyl 2-phenyl-2-prop-2-enoxyacetate
CID 13341026
methyl (2R)-2-phenyl-2-prop-2-enoxyacetate
CID 5324854

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2-[(R)-phenyl-(prop-2-enoxycarbonylamino)methyl]butanoate?
The IUPAC name of methyl 3-oxo-2-[(R)-phenyl-(prop-2-enoxycarbonylamino)methyl]butanoate (CID 89384806) is methyl 3-oxo-2-[(R)-phenyl-(prop-2-enoxycarbonylamino)methyl]butanoate.
What is the SMILES notation for methyl 3-oxo-2-[(R)-phenyl-(prop-2-enoxycarbonylamino)methyl]butanoate?
The canonical SMILES for methyl 3-oxo-2-[(R)-phenyl-(prop-2-enoxycarbonylamino)methyl]butanoate is C=CCOC(=O)N[C@@H](c1ccccc1)C(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 3-oxo-2-[(R)-phenyl-(prop-2-enoxycarbonylamino)methyl]butanoate?
The InChIKey is GQBSZNHBPUKIIQ-KZUDCZAMSA-N. The full InChI is InChI=1S/C16H19NO5/c1-4-10-22-16(20)17-14(12-8-6-5-7-9-12)13(11(2)18)15(19)21-3/h4-9,13-14H,1,10H2,2-3H3,(H,17,20)/t13?,14-/m0/s1.
What are the key properties of methyl 3-oxo-2-[(R)-phenyl-(prop-2-enoxycarbonylamino)methyl]butanoate?
methyl 3-oxo-2-[(R)-phenyl-(prop-2-enoxycarbonylamino)methyl]butanoate has a molecular weight of 305.33 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-[(R)-phenyl-(prop-2-enoxycarbonylamino)methyl]butanoate is sourced from PubChem (CID 89384806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).