ethyl 2-[[(2S)-2-[2-(bromomethyl)prop-2-enoylamino]-4-methylpentanoyl]amino]acetate

C14H23BrN2O4 — CID 70691488

IUPACethyl 2-[[(2S)-2-[2-(bromomethyl)prop-2-enoylamino]-4-methylpentanoyl]amino]acetate
SMILESC=C(CBr)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)OCC
InChIInChI=1S/C14H23BrN2O4/c1-5-21-12(18)8-16-14(20)11(6-9(2)3)17-13(19)10(4)7-15/h9,11H,4-8H2,1-3H3,(H,16,20)(H,17,19)/t11-/m0/s1
InChIKeyGXHXWYAXHCIGLV-NSHDSACASA-N
MW363.25 g/mol
LogP1.15
Rot. Bonds9

About ethyl 2-[[(2S)-2-[2-(bromomethyl)prop-2-enoylamino]-4-methylpentanoyl]amino]acetate

ethyl 2-[[(2S)-2-[2-(bromomethyl)prop-2-enoylamino]-4-methylpentanoyl]amino]acetate (PubChem CID 70691488) has the molecular formula C14H23BrN2O4 and a molecular weight of 363.25 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-[2-(bromomethyl)prop-2-enoylamino]-4-methylpentanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-[2-(bromomethyl)prop-2-enoylamino]-4-methylpentanoyl]amino]acetate
PubChem CID70691488
Molecular FormulaC14H23BrN2O4
Molecular Weight363.25 g/mol
Exact Mass362.08
IUPAC Nameethyl 2-[[(2S)-2-[2-(bromomethyl)prop-2-enoylamino]-4-methylpentanoyl]amino]acetate
SMILESC=C(CBr)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)OCC
InChIInChI=1S/C14H23BrN2O4/c1-5-21-12(18)8-16-14(20)11(6-9(2)3)17-13(19)10(4)7-15/h9,11H,4-8H2,1-3H3,(H,16,20)(H,17,19)/t11-/m0/s1
InChIKeyGXHXWYAXHCIGLV-NSHDSACASA-N
XLogP1.15
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-[2-(bromomethyl)prop-2-enoylamino]-4-methylpentanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(2S)-2-[2-(bromomethyl)prop-2-enoylamino]-4-methylpentanoyl]amino]acetate (CID 70691488) is ethyl 2-[[(2S)-2-[2-(bromomethyl)prop-2-enoylamino]-4-methylpentanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-2-[2-(bromomethyl)prop-2-enoylamino]-4-methylpentanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-2-[2-(bromomethyl)prop-2-enoylamino]-4-methylpentanoyl]amino]acetate is C=C(CBr)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)OCC.
What is the InChIKey of ethyl 2-[[(2S)-2-[2-(bromomethyl)prop-2-enoylamino]-4-methylpentanoyl]amino]acetate?
The InChIKey is GXHXWYAXHCIGLV-NSHDSACASA-N. The full InChI is InChI=1S/C14H23BrN2O4/c1-5-21-12(18)8-16-14(20)11(6-9(2)3)17-13(19)10(4)7-15/h9,11H,4-8H2,1-3H3,(H,16,20)(H,17,19)/t11-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-[2-(bromomethyl)prop-2-enoylamino]-4-methylpentanoyl]amino]acetate?
ethyl 2-[[(2S)-2-[2-(bromomethyl)prop-2-enoylamino]-4-methylpentanoyl]amino]acetate has a molecular weight of 363.25 g/mol, XLogP of 1.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-[2-(bromomethyl)prop-2-enoylamino]-4-methylpentanoyl]amino]acetate is sourced from PubChem (CID 70691488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).