2-[2-aminoethyl-[2-[5-[(Z)-[amino(formamido)methylidene]amino]-4-methylimidazol-1-yl]acetyl]amino]acetic acid

C12H19N7O4 — CID 156719157

IUPAC2-[2-aminoethyl-[2-[5-[(Z)-[amino(formamido)methylidene]amino]-4-methylimidazol-1-yl]acetyl]amino]acetic acid
SMILESCc1ncn(CC(=O)N(CCN)CC(=O)O)c1/N=C(/N)NC=O
InChIInChI=1S/C12H19N7O4/c1-8-11(17-12(14)16-7-20)19(6-15-8)4-9(21)18(3-2-13)5-10(22)23/h6-7H,2-5,13H2,1H3,(H,22,23)(H3,14,16,17,20)
InChIKeyAVSUNHXPBBNQFP-UHFFFAOYSA-N
MW325.33 g/mol
LogP-2.24
Rot. Bonds8

About 2-[2-aminoethyl-[2-[5-[(Z)-[amino(formamido)methylidene]amino]-4-methylimidazol-1-yl]acetyl]amino]acetic acid

2-[2-aminoethyl-[2-[5-[(Z)-[amino(formamido)methylidene]amino]-4-methylimidazol-1-yl]acetyl]amino]acetic acid (PubChem CID 156719157) has the molecular formula C12H19N7O4 and a molecular weight of 325.33 g/mol. Its IUPAC name is 2-[2-aminoethyl-[2-[5-[(Z)-[amino(formamido)methylidene]amino]-4-methylimidazol-1-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-aminoethyl-[2-[5-[(Z)-[amino(formamido)methylidene]amino]-4-methylimidazol-1-yl]acetyl]amino]acetic acid
PubChem CID156719157
Molecular FormulaC12H19N7O4
Molecular Weight325.33 g/mol
Exact Mass325.15
IUPAC Name2-[2-aminoethyl-[2-[5-[(Z)-[amino(formamido)methylidene]amino]-4-methylimidazol-1-yl]acetyl]amino]acetic acid
SMILESCc1ncn(CC(=O)N(CCN)CC(=O)O)c1/N=C(/N)NC=O
InChIInChI=1S/C12H19N7O4/c1-8-11(17-12(14)16-7-20)19(6-15-8)4-9(21)18(3-2-13)5-10(22)23/h6-7H,2-5,13H2,1H3,(H,22,23)(H3,14,16,17,20)
InChIKeyAVSUNHXPBBNQFP-UHFFFAOYSA-N
XLogP-2.24
TPSA168.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 5-2.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-aminoethyl-[2-[5-[(Z)-[amino(formamido)methylidene]amino]-4-methylimidazol-1-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[2-aminoethyl-[2-[5-[(Z)-[amino(formamido)methylidene]amino]-4-methylimidazol-1-yl]acetyl]amino]acetic acid (CID 156719157) is 2-[2-aminoethyl-[2-[5-[(Z)-[amino(formamido)methylidene]amino]-4-methylimidazol-1-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[2-aminoethyl-[2-[5-[(Z)-[amino(formamido)methylidene]amino]-4-methylimidazol-1-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[2-aminoethyl-[2-[5-[(Z)-[amino(formamido)methylidene]amino]-4-methylimidazol-1-yl]acetyl]amino]acetic acid is Cc1ncn(CC(=O)N(CCN)CC(=O)O)c1/N=C(/N)NC=O.
What is the InChIKey of 2-[2-aminoethyl-[2-[5-[(Z)-[amino(formamido)methylidene]amino]-4-methylimidazol-1-yl]acetyl]amino]acetic acid?
The InChIKey is AVSUNHXPBBNQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7O4/c1-8-11(17-12(14)16-7-20)19(6-15-8)4-9(21)18(3-2-13)5-10(22)23/h6-7H,2-5,13H2,1H3,(H,22,23)(H3,14,16,17,20).
What are the key properties of 2-[2-aminoethyl-[2-[5-[(Z)-[amino(formamido)methylidene]amino]-4-methylimidazol-1-yl]acetyl]amino]acetic acid?
2-[2-aminoethyl-[2-[5-[(Z)-[amino(formamido)methylidene]amino]-4-methylimidazol-1-yl]acetyl]amino]acetic acid has a molecular weight of 325.33 g/mol, XLogP of -2.24, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-aminoethyl-[2-[5-[(Z)-[amino(formamido)methylidene]amino]-4-methylimidazol-1-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 156719157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).