2-[(2-aminoacetyl)-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethyl]amino]acetic acid

C13H19N3O4 — CID 54146671

IUPAC2-[(2-aminoacetyl)-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethyl]amino]acetic acid
SMILESNCC(=O)N(CCNC(=O)C1=CCCC=C1)CC(=O)O
InChIInChI=1S/C13H19N3O4/c14-8-11(17)16(9-12(18)19)7-6-15-13(20)10-4-2-1-3-5-10/h2,4-5H,1,3,6-9,14H2,(H,15,20)(H,18,19)
InChIKeyOEWJHTRSYDMMFA-UHFFFAOYSA-N
MW281.31 g/mol
LogP-0.75
Rot. Bonds7

About 2-[(2-aminoacetyl)-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethyl]amino]acetic acid

2-[(2-aminoacetyl)-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethyl]amino]acetic acid (PubChem CID 54146671) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[(2-aminoacetyl)-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-aminoacetyl)-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethyl]amino]acetic acid
PubChem CID54146671
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name2-[(2-aminoacetyl)-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethyl]amino]acetic acid
SMILESNCC(=O)N(CCNC(=O)C1=CCCC=C1)CC(=O)O
InChIInChI=1S/C13H19N3O4/c14-8-11(17)16(9-12(18)19)7-6-15-13(20)10-4-2-1-3-5-10/h2,4-5H,1,3,6-9,14H2,(H,15,20)(H,18,19)
InChIKeyOEWJHTRSYDMMFA-UHFFFAOYSA-N
XLogP-0.75
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminoacetyl)-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[(2-aminoacetyl)-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethyl]amino]acetic acid (CID 54146671) is 2-[(2-aminoacetyl)-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-aminoacetyl)-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[(2-aminoacetyl)-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethyl]amino]acetic acid is NCC(=O)N(CCNC(=O)C1=CCCC=C1)CC(=O)O.
What is the InChIKey of 2-[(2-aminoacetyl)-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethyl]amino]acetic acid?
The InChIKey is OEWJHTRSYDMMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c14-8-11(17)16(9-12(18)19)7-6-15-13(20)10-4-2-1-3-5-10/h2,4-5H,1,3,6-9,14H2,(H,15,20)(H,18,19).
What are the key properties of 2-[(2-aminoacetyl)-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethyl]amino]acetic acid?
2-[(2-aminoacetyl)-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethyl]amino]acetic acid has a molecular weight of 281.31 g/mol, XLogP of -0.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminoacetyl)-[2-(cyclohexa-1,5-diene-1-carbonylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 54146671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).