2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]acetic acid

C10H15N3O6 — CID 6442853

IUPAC2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]acetic acid
SMILESCOC(=O)/C=C/C(=O)NC[C@H](N)C(=O)NCC(=O)O
InChIInChI=1S/C10H15N3O6/c1-19-9(17)3-2-7(14)12-4-6(11)10(18)13-5-8(15)16/h2-3,6H,4-5,11H2,1H3,(H,12,14)(H,13,18)(H,15,16)/b3-2+/t6-/m0/s1
InChIKeyQXZIXAVMTMOACI-SZKDQXIBSA-N
MW273.25 g/mol
LogP-2.64
Rot. Bonds7

About 2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]acetic acid

2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]acetic acid (PubChem CID 6442853) has the molecular formula C10H15N3O6 and a molecular weight of 273.25 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]acetic acid
PubChem CID6442853
Molecular FormulaC10H15N3O6
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]acetic acid
SMILESCOC(=O)/C=C/C(=O)NC[C@H](N)C(=O)NCC(=O)O
InChIInChI=1S/C10H15N3O6/c1-19-9(17)3-2-7(14)12-4-6(11)10(18)13-5-8(15)16/h2-3,6H,4-5,11H2,1H3,(H,12,14)(H,13,18)(H,15,16)/b3-2+/t6-/m0/s1
InChIKeyQXZIXAVMTMOACI-SZKDQXIBSA-N
XLogP-2.64
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 5-2.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]acetic acid (CID 6442853) is 2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]acetic acid is COC(=O)/C=C/C(=O)NC[C@H](N)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]acetic acid?
The InChIKey is QXZIXAVMTMOACI-SZKDQXIBSA-N. The full InChI is InChI=1S/C10H15N3O6/c1-19-9(17)3-2-7(14)12-4-6(11)10(18)13-5-8(15)16/h2-3,6H,4-5,11H2,1H3,(H,12,14)(H,13,18)(H,15,16)/b3-2+/t6-/m0/s1.
What are the key properties of 2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]acetic acid?
2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]acetic acid has a molecular weight of 273.25 g/mol, XLogP of -2.64, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]acetic acid is sourced from PubChem (CID 6442853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).