2-[[2-[[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetic acid

C14H20N4O7 — CID 171818122

IUPAC2-[[2-[[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetic acid
SMILESCN(CCC(=O)NCC(=O)NCC(=O)NCC(=O)O)C(=O)/C=C\C=O
InChIInChI=1S/C14H20N4O7/c1-18(13(23)3-2-6-19)5-4-10(20)15-7-11(21)16-8-12(22)17-9-14(24)25/h2-3,6H,4-5,7-9H2,1H3,(H,15,20)(H,16,21)(H,17,22)(H,24,25)/b3-2-
InChIKeyHJJMBQAQQLFXJF-IHWYPQMZSA-N
MW356.34 g/mol
LogP-2.98
Rot. Bonds11

About 2-[[2-[[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetic acid

2-[[2-[[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetic acid (PubChem CID 171818122) has the molecular formula C14H20N4O7 and a molecular weight of 356.34 g/mol. Its IUPAC name is 2-[[2-[[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetic acid
PubChem CID171818122
Molecular FormulaC14H20N4O7
Molecular Weight356.34 g/mol
Exact Mass356.13
IUPAC Name2-[[2-[[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetic acid
SMILESCN(CCC(=O)NCC(=O)NCC(=O)NCC(=O)O)C(=O)/C=C\C=O
InChIInChI=1S/C14H20N4O7/c1-18(13(23)3-2-6-19)5-4-10(20)15-7-11(21)16-8-12(22)17-9-14(24)25/h2-3,6H,4-5,7-9H2,1H3,(H,15,20)(H,16,21)(H,17,22)(H,24,25)/b3-2-
InChIKeyHJJMBQAQQLFXJF-IHWYPQMZSA-N
XLogP-2.98
TPSA161.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 5-2.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetic acid (CID 171818122) is 2-[[2-[[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetic acid is CN(CCC(=O)NCC(=O)NCC(=O)NCC(=O)O)C(=O)/C=C\C=O.
What is the InChIKey of 2-[[2-[[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetic acid?
The InChIKey is HJJMBQAQQLFXJF-IHWYPQMZSA-N. The full InChI is InChI=1S/C14H20N4O7/c1-18(13(23)3-2-6-19)5-4-10(20)15-7-11(21)16-8-12(22)17-9-14(24)25/h2-3,6H,4-5,7-9H2,1H3,(H,15,20)(H,16,21)(H,17,22)(H,24,25)/b3-2-.
What are the key properties of 2-[[2-[[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetic acid?
2-[[2-[[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetic acid has a molecular weight of 356.34 g/mol, XLogP of -2.98, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 171818122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).