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

C10H17NO5 — CID 123165201

IUPACmethyl 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate
SMILESCOC(=O)C=CNC(=O)[C@@H](O)C(C)(C)CO
InChIInChI=1S/C10H17NO5/c1-10(2,6-12)8(14)9(15)11-5-4-7(13)16-3/h4-5,8,12,14H,6H2,1-3H3,(H,11,15)/t8-/m1/s1
InChIKeyUBHGRZXGLNTOPY-MRVPVSSYSA-N
MW231.25 g/mol
LogP-0.83
Rot. Bonds5

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

methyl 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate (PubChem CID 123165201) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate
PubChem CID123165201
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Namemethyl 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate
SMILESCOC(=O)C=CNC(=O)[C@@H](O)C(C)(C)CO
InChIInChI=1S/C10H17NO5/c1-10(2,6-12)8(14)9(15)11-5-4-7(13)16-3/h4-5,8,12,14H,6H2,1-3H3,(H,11,15)/t8-/m1/s1
InChIKeyUBHGRZXGLNTOPY-MRVPVSSYSA-N
XLogP-0.83
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-0.83
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 methyl 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate?
The IUPAC name of methyl 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate (CID 123165201) is methyl 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate.
What is the SMILES notation for methyl 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate?
The canonical SMILES for methyl 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate is COC(=O)C=CNC(=O)[C@@H](O)C(C)(C)CO.
What is the InChIKey of methyl 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate?
The InChIKey is UBHGRZXGLNTOPY-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H17NO5/c1-10(2,6-12)8(14)9(15)11-5-4-7(13)16-3/h4-5,8,12,14H,6H2,1-3H3,(H,11,15)/t8-/m1/s1.
What are the key properties of methyl 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate?
methyl 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate has a molecular weight of 231.25 g/mol, XLogP of -0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoate is sourced from PubChem (CID 123165201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).