2-[[2-[[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid

C13H20N4O6 — CID 118000199

IUPAC2-[[2-[[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
SMILESC=CC(=O)NC(C)(C)C(=O)NCC(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C13H20N4O6/c1-4-8(18)17-13(2,3)12(23)16-6-10(20)14-5-9(19)15-7-11(21)22/h4H,1,5-7H2,2-3H3,(H,14,20)(H,15,19)(H,16,23)(H,17,18)(H,21,22)
InChIKeyDLNOILHBVCRFMI-UHFFFAOYSA-N
MW328.33 g/mol
LogP-2.50
Rot. Bonds9

About 2-[[2-[[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid

2-[[2-[[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid (PubChem CID 118000199) has the molecular formula C13H20N4O6 and a molecular weight of 328.33 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
PubChem CID118000199
Molecular FormulaC13H20N4O6
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Name2-[[2-[[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
SMILESC=CC(=O)NC(C)(C)C(=O)NCC(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C13H20N4O6/c1-4-8(18)17-13(2,3)12(23)16-6-10(20)14-5-9(19)15-7-11(21)22/h4H,1,5-7H2,2-3H3,(H,14,20)(H,15,19)(H,16,23)(H,17,18)(H,21,22)
InChIKeyDLNOILHBVCRFMI-UHFFFAOYSA-N
XLogP-2.50
TPSA153.70 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 5-2.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-[[2-[[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid (CID 118000199) is 2-[[2-[[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid is C=CC(=O)NC(C)(C)C(=O)NCC(=O)NCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid?
The InChIKey is DLNOILHBVCRFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O6/c1-4-8(18)17-13(2,3)12(23)16-6-10(20)14-5-9(19)15-7-11(21)22/h4H,1,5-7H2,2-3H3,(H,14,20)(H,15,19)(H,16,23)(H,17,18)(H,21,22).
What are the key properties of 2-[[2-[[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid?
2-[[2-[[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid has a molecular weight of 328.33 g/mol, XLogP of -2.50, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 118000199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).