(E)-4-[(1-hydroxy-3-methylbutan-2-yl)amino]but-2-enoic acid

C9H17NO3 — CID 103256507

IUPAC(E)-4-[(1-hydroxy-3-methylbutan-2-yl)amino]but-2-enoic acid
SMILESCC(C)C(CO)NC/C=C/C(=O)O
InChIInChI=1S/C9H17NO3/c1-7(2)8(6-11)10-5-3-4-9(12)13/h3-4,7-8,10-11H,5-6H2,1-2H3,(H,12,13)/b4-3+
InChIKeySDJRDRHOLYFUDQ-ONEGZZNKSA-N
MW187.24 g/mol
LogP0.23
Rot. Bonds6

About (E)-4-[(1-hydroxy-3-methylbutan-2-yl)amino]but-2-enoic acid

(E)-4-[(1-hydroxy-3-methylbutan-2-yl)amino]but-2-enoic acid (PubChem CID 103256507) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (E)-4-[(1-hydroxy-3-methylbutan-2-yl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(1-hydroxy-3-methylbutan-2-yl)amino]but-2-enoic acid
PubChem CID103256507
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(E)-4-[(1-hydroxy-3-methylbutan-2-yl)amino]but-2-enoic acid
SMILESCC(C)C(CO)NC/C=C/C(=O)O
InChIInChI=1S/C9H17NO3/c1-7(2)8(6-11)10-5-3-4-9(12)13/h3-4,7-8,10-11H,5-6H2,1-2H3,(H,12,13)/b4-3+
InChIKeySDJRDRHOLYFUDQ-ONEGZZNKSA-N
XLogP0.23
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.23
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

(E)-4-(1,4-dihydroxybutan-2-ylamino)but-2-enoic acid
CID 20549688
(E)-4-[[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]but-2-enoic acid
CID 22850496
(E)-4-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]but-2-enoic acid
CID 22850505
(E)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]but-2-enoic acid
CID 22850507
4-(1,4-Dihydroxybutan-2-ylamino)but-2-enoic acid
CID 53770996
(2S)-2-amino-3-methylbutan-1-ol;but-2-enedioic acid
CID 173128846
(E)-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]but-2-enoic acid
CID 19100076
(E)-4-(1-hydroxybutan-2-ylamino)-4-oxobut-2-enoic acid
CID 60941911
4-[(1-Hydroxy-4-methylpentan-2-yl)amino]-4-oxobut-2-enoic acid
CID 61247149
4-[(1-Methoxy-3-methylbutan-2-yl)amino]-4-oxobut-2-enoic acid
CID 77055914
4-[(1-Hydroxy-3-methylbutan-2-yl)amino]-4-oxobut-2-enoic acid
CID 79253310
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-oxobut-2-enoic acid
CID 79254729

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1-hydroxy-3-methylbutan-2-yl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-[(1-hydroxy-3-methylbutan-2-yl)amino]but-2-enoic acid (CID 103256507) is (E)-4-[(1-hydroxy-3-methylbutan-2-yl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(1-hydroxy-3-methylbutan-2-yl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[(1-hydroxy-3-methylbutan-2-yl)amino]but-2-enoic acid is CC(C)C(CO)NC/C=C/C(=O)O.
What is the InChIKey of (E)-4-[(1-hydroxy-3-methylbutan-2-yl)amino]but-2-enoic acid?
The InChIKey is SDJRDRHOLYFUDQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(2)8(6-11)10-5-3-4-9(12)13/h3-4,7-8,10-11H,5-6H2,1-2H3,(H,12,13)/b4-3+.
What are the key properties of (E)-4-[(1-hydroxy-3-methylbutan-2-yl)amino]but-2-enoic acid?
(E)-4-[(1-hydroxy-3-methylbutan-2-yl)amino]but-2-enoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1-hydroxy-3-methylbutan-2-yl)amino]but-2-enoic acid is sourced from PubChem (CID 103256507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).