ethyl (E)-3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate

C11H19NO5 — CID 71549431

IUPACethyl (E)-3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate
SMILESCCOC(=O)/C=C/NC(=O)[C@@H](O)C(C)(C)CO
InChIInChI=1S/C11H19NO5/c1-4-17-8(14)5-6-12-10(16)9(15)11(2,3)7-13/h5-6,9,13,15H,4,7H2,1-3H3,(H,12,16)/b6-5+/t9-/m1/s1
InChIKeyUODYIAANLFXPCH-VUHVRTRXSA-N
MW245.27 g/mol
LogP-0.44
Rot. Bonds6

About ethyl (E)-3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate

ethyl (E)-3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate (PubChem CID 71549431) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is ethyl (E)-3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate
PubChem CID71549431
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Nameethyl (E)-3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate
SMILESCCOC(=O)/C=C/NC(=O)[C@@H](O)C(C)(C)CO
InChIInChI=1S/C11H19NO5/c1-4-17-8(14)5-6-12-10(16)9(15)11(2,3)7-13/h5-6,9,13,15H,4,7H2,1-3H3,(H,12,16)/b6-5+/t9-/m1/s1
InChIKeyUODYIAANLFXPCH-VUHVRTRXSA-N
XLogP-0.44
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate (CID 71549431) is ethyl (E)-3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate is CCOC(=O)/C=C/NC(=O)[C@@H](O)C(C)(C)CO.
What is the InChIKey of ethyl (E)-3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate?
The InChIKey is UODYIAANLFXPCH-VUHVRTRXSA-N. The full InChI is InChI=1S/C11H19NO5/c1-4-17-8(14)5-6-12-10(16)9(15)11(2,3)7-13/h5-6,9,13,15H,4,7H2,1-3H3,(H,12,16)/b6-5+/t9-/m1/s1.
What are the key properties of ethyl (E)-3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate?
ethyl (E)-3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate has a molecular weight of 245.27 g/mol, XLogP of -0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate is sourced from PubChem (CID 71549431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).