(E)-3-[(1-hydroxy-3-methylpentan-3-yl)amino]prop-2-enoic acid

C9H17NO3 — CID 106178153

IUPAC(E)-3-[(1-hydroxy-3-methylpentan-3-yl)amino]prop-2-enoic acid
SMILESCCC(C)(CCO)N/C=C/C(=O)O
InChIInChI=1S/C9H17NO3/c1-3-9(2,5-7-11)10-6-4-8(12)13/h4,6,10-11H,3,5,7H2,1-2H3,(H,12,13)/b6-4+
InChIKeyOLPFKXGTCRYOCR-GQCTYLIASA-N
MW187.24 g/mol
LogP0.73
Rot. Bonds6

About (E)-3-[(1-hydroxy-3-methylpentan-3-yl)amino]prop-2-enoic acid

(E)-3-[(1-hydroxy-3-methylpentan-3-yl)amino]prop-2-enoic acid (PubChem CID 106178153) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (E)-3-[(1-hydroxy-3-methylpentan-3-yl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(1-hydroxy-3-methylpentan-3-yl)amino]prop-2-enoic acid
PubChem CID106178153
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(E)-3-[(1-hydroxy-3-methylpentan-3-yl)amino]prop-2-enoic acid
SMILESCCC(C)(CCO)N/C=C/C(=O)O
InChIInChI=1S/C9H17NO3/c1-3-9(2,5-7-11)10-6-4-8(12)13/h4,6,10-11H,3,5,7H2,1-2H3,(H,12,13)/b6-4+
InChIKeyOLPFKXGTCRYOCR-GQCTYLIASA-N
XLogP0.73
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 ≤ 50.73
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-hydroxy-3-methylpentan-3-yl)amino]-4-oxobut-2-enoic acid
CID 106167908
N-(1-hydroxy-3-methylpentan-3-yl)propanamide
CID 103946136
3-[(1-hydroxy-3-methylpentan-3-yl)amino]propanoic acid
CID 106175375
1-(1-hydroxy-3-methylpentan-3-yl)-3-methylurea
CID 103819942
N-(1-hydroxy-3-methylpentan-3-yl)-2,2-dimethylbutanamide
CID 106166843
methyl 2-[(1-hydroxy-3-methylpentan-3-yl)amino]acetate
CID 103774810
3-(ethylamino)prop-2-enoic acid
CID 87091440
3-methyl-3-(propan-2-ylamino)pentan-1-ol
CID 115921099
2-amino-N-(1-hydroxy-3-methylpentan-3-yl)-3-methylpentanamide
CID 106176135
2-cyano-N-(1-hydroxy-3-methylpentan-3-yl)acetamide
CID 104920642
2-[(1-hydroxy-3-methylpentan-3-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 114154103
(E)-but-2-enedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 21315665

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1-hydroxy-3-methylpentan-3-yl)amino]prop-2-enoic acid?
The IUPAC name of (E)-3-[(1-hydroxy-3-methylpentan-3-yl)amino]prop-2-enoic acid (CID 106178153) is (E)-3-[(1-hydroxy-3-methylpentan-3-yl)amino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(1-hydroxy-3-methylpentan-3-yl)amino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(1-hydroxy-3-methylpentan-3-yl)amino]prop-2-enoic acid is CCC(C)(CCO)N/C=C/C(=O)O.
What is the InChIKey of (E)-3-[(1-hydroxy-3-methylpentan-3-yl)amino]prop-2-enoic acid?
The InChIKey is OLPFKXGTCRYOCR-GQCTYLIASA-N. The full InChI is InChI=1S/C9H17NO3/c1-3-9(2,5-7-11)10-6-4-8(12)13/h4,6,10-11H,3,5,7H2,1-2H3,(H,12,13)/b6-4+.
What are the key properties of (E)-3-[(1-hydroxy-3-methylpentan-3-yl)amino]prop-2-enoic acid?
(E)-3-[(1-hydroxy-3-methylpentan-3-yl)amino]prop-2-enoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1-hydroxy-3-methylpentan-3-yl)amino]prop-2-enoic acid is sourced from PubChem (CID 106178153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).