4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-methylbut-2-enoic acid

C9H17NO5 — CID 107853982

IUPAC4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNC(CO)(CO)CO
InChIInChI=1S/C9H17NO5/c1-7(2-8(14)15)3-10-9(4-11,5-12)6-13/h2,10-13H,3-6H2,1H3,(H,14,15)
InChIKeyYXELSDKNGGDELC-UHFFFAOYSA-N
MW219.24 g/mol
LogP-1.68
Rot. Bonds7

About 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-methylbut-2-enoic acid

4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-methylbut-2-enoic acid (PubChem CID 107853982) has the molecular formula C9H17NO5 and a molecular weight of 219.24 g/mol. Its IUPAC name is 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-methylbut-2-enoic acid
PubChem CID107853982
Molecular FormulaC9H17NO5
Molecular Weight219.24 g/mol
Exact Mass219.11
IUPAC Name4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNC(CO)(CO)CO
InChIInChI=1S/C9H17NO5/c1-7(2-8(14)15)3-10-9(4-11,5-12)6-13/h2,10-13H,3-6H2,1H3,(H,14,15)
InChIKeyYXELSDKNGGDELC-UHFFFAOYSA-N
XLogP-1.68
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-1.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(tert-butylamino)-3-methylbut-2-enoic acid
CID 103235172
4-[(4-hydroxy-2-methylbutan-2-yl)amino]-3-methylbut-2-enoic acid
CID 103267776
3-methyl-4-(propan-2-ylamino)but-2-enoic acid
CID 103230324
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;λ2-stannane
CID 173200141
4-[(1-methoxy-2-methylpropan-2-yl)amino]-3-methylbut-2-enoic acid
CID 103264516
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2-(methylamino)acetic acid
CID 23451902
3-methyl-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoic acid
CID 103261394
methyl 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetate
CID 54443820
4-(4-hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid
CID 103262223
sodium;2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;azide
CID 175526347
2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]prop-2-enoic acid
CID 107853969
4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-methylbut-2-enoic acid
CID 103256112

Frequently Asked Questions

What is the IUPAC name of 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-methylbut-2-enoic acid (CID 107853982) is 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-methylbut-2-enoic acid is CC(=CC(=O)O)CNC(CO)(CO)CO.
What is the InChIKey of 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-methylbut-2-enoic acid?
The InChIKey is YXELSDKNGGDELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5/c1-7(2-8(14)15)3-10-9(4-11,5-12)6-13/h2,10-13H,3-6H2,1H3,(H,14,15).
What are the key properties of 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-methylbut-2-enoic acid?
4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-methylbut-2-enoic acid has a molecular weight of 219.24 g/mol, XLogP of -1.68, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 107853982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).