tert-butyl (E)-2-amino-5-hydroxypent-3-enoate

C9H17NO3 — CID 174246993

IUPACtert-butyl (E)-2-amino-5-hydroxypent-3-enoate
SMILESCC(C)(C)OC(=O)C(N)/C=C/CO
InChIInChI=1S/C9H17NO3/c1-9(2,3)13-8(12)7(10)5-4-6-11/h4-5,7,11H,6,10H2,1-3H3/b5-4+
InChIKeyNKTWZKZROBZYSD-SNAWJCMRSA-N
MW187.24 g/mol
LogP0.20
Rot. Bonds3

About tert-butyl (E)-2-amino-5-hydroxypent-3-enoate

tert-butyl (E)-2-amino-5-hydroxypent-3-enoate (PubChem CID 174246993) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is tert-butyl (E)-2-amino-5-hydroxypent-3-enoate.

Molecular Properties

Compound Nametert-butyl (E)-2-amino-5-hydroxypent-3-enoate
PubChem CID174246993
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nametert-butyl (E)-2-amino-5-hydroxypent-3-enoate
SMILESCC(C)(C)OC(=O)C(N)/C=C/CO
InChIInChI=1S/C9H17NO3/c1-9(2,3)13-8(12)7(10)5-4-6-11/h4-5,7,11H,6,10H2,1-3H3/b5-4+
InChIKeyNKTWZKZROBZYSD-SNAWJCMRSA-N
XLogP0.20
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-2-amino-5-hydroxypent-3-enoate?
The IUPAC name of tert-butyl (E)-2-amino-5-hydroxypent-3-enoate (CID 174246993) is tert-butyl (E)-2-amino-5-hydroxypent-3-enoate.
What is the SMILES notation for tert-butyl (E)-2-amino-5-hydroxypent-3-enoate?
The canonical SMILES for tert-butyl (E)-2-amino-5-hydroxypent-3-enoate is CC(C)(C)OC(=O)C(N)/C=C/CO.
What is the InChIKey of tert-butyl (E)-2-amino-5-hydroxypent-3-enoate?
The InChIKey is NKTWZKZROBZYSD-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H17NO3/c1-9(2,3)13-8(12)7(10)5-4-6-11/h4-5,7,11H,6,10H2,1-3H3/b5-4+.
What are the key properties of tert-butyl (E)-2-amino-5-hydroxypent-3-enoate?
tert-butyl (E)-2-amino-5-hydroxypent-3-enoate has a molecular weight of 187.24 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-2-amino-5-hydroxypent-3-enoate is sourced from PubChem (CID 174246993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).