2-hydroxy-3-(3-methylbut-2-enoylamino)propanoic acid

C8H13NO4 — CID 66166442

IUPAC2-hydroxy-3-(3-methylbut-2-enoylamino)propanoic acid
SMILESCC(C)=CC(=O)NCC(O)C(=O)O
InChIInChI=1S/C8H13NO4/c1-5(2)3-7(11)9-4-6(10)8(12)13/h3,6,10H,4H2,1-2H3,(H,9,11)(H,12,13)
InChIKeyWQXNUXIMGAMNHS-UHFFFAOYSA-N
MW187.19 g/mol
LogP-0.49
Rot. Bonds4

About 2-hydroxy-3-(3-methylbut-2-enoylamino)propanoic acid

2-hydroxy-3-(3-methylbut-2-enoylamino)propanoic acid (PubChem CID 66166442) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 2-hydroxy-3-(3-methylbut-2-enoylamino)propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(3-methylbut-2-enoylamino)propanoic acid
PubChem CID66166442
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name2-hydroxy-3-(3-methylbut-2-enoylamino)propanoic acid
SMILESCC(C)=CC(=O)NCC(O)C(=O)O
InChIInChI=1S/C8H13NO4/c1-5(2)3-7(11)9-4-6(10)8(12)13/h3,6,10H,4H2,1-2H3,(H,9,11)(H,12,13)
InChIKeyWQXNUXIMGAMNHS-UHFFFAOYSA-N
XLogP-0.49
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 66165778
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CID 67523154
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CID 87094043
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CID 87097365
CID 87097365
CID 87097475
CID 87097475
CID 87123647
CID 87123647
CID 87689005
CID 87689005
CID 88175903
CID 88175903
CID 88898450
CID 88898450
CID 90817797
CID 90817797
CID 141823710
CID 141823710

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(3-methylbut-2-enoylamino)propanoic acid?
The IUPAC name of 2-hydroxy-3-(3-methylbut-2-enoylamino)propanoic acid (CID 66166442) is 2-hydroxy-3-(3-methylbut-2-enoylamino)propanoic acid.
What is the SMILES notation for 2-hydroxy-3-(3-methylbut-2-enoylamino)propanoic acid?
The canonical SMILES for 2-hydroxy-3-(3-methylbut-2-enoylamino)propanoic acid is CC(C)=CC(=O)NCC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-3-(3-methylbut-2-enoylamino)propanoic acid?
The InChIKey is WQXNUXIMGAMNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-5(2)3-7(11)9-4-6(10)8(12)13/h3,6,10H,4H2,1-2H3,(H,9,11)(H,12,13).
What are the key properties of 2-hydroxy-3-(3-methylbut-2-enoylamino)propanoic acid?
2-hydroxy-3-(3-methylbut-2-enoylamino)propanoic acid has a molecular weight of 187.19 g/mol, XLogP of -0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(3-methylbut-2-enoylamino)propanoic acid is sourced from PubChem (CID 66166442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).