(E)-3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoic acid

C9H15NO5 — CID 6917333

IUPAC(E)-3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoic acid
SMILESCC(C)(CO)[C@H](O)C(=O)N/C=C/C(=O)O
InChIInChI=1S/C9H15NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h3-4,7,11,14H,5H2,1-2H3,(H,10,15)(H,12,13)/b4-3+/t7-/m1/s1
InChIKeyHWKKTJQAKVPKTK-KGGZQZJCSA-N
MW217.22 g/mol
LogP-0.92
Rot. Bonds5

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

(E)-3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoic acid (PubChem CID 6917333) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is (E)-3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoic acid
PubChem CID6917333
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name(E)-3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoic acid
SMILESCC(C)(CO)[C@H](O)C(=O)N/C=C/C(=O)O
InChIInChI=1S/C9H15NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h3-4,7,11,14H,5H2,1-2H3,(H,10,15)(H,12,13)/b4-3+/t7-/m1/s1
InChIKeyHWKKTJQAKVPKTK-KGGZQZJCSA-N
XLogP-0.92
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (E)-3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoic acid?
The IUPAC name of (E)-3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoic acid (CID 6917333) is (E)-3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoic acid is CC(C)(CO)[C@H](O)C(=O)N/C=C/C(=O)O.
What is the InChIKey of (E)-3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoic acid?
The InChIKey is HWKKTJQAKVPKTK-KGGZQZJCSA-N. The full InChI is InChI=1S/C9H15NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h3-4,7,11,14H,5H2,1-2H3,(H,10,15)(H,12,13)/b4-3+/t7-/m1/s1.
What are the key properties of (E)-3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoic acid?
(E)-3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoic acid has a molecular weight of 217.22 g/mol, XLogP of -0.92, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop-2-enoic acid is sourced from PubChem (CID 6917333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).