2-[(2-aminoacetyl)-[4-[(2-aminoacetyl)-(carboxymethyl)amino]-4-oxobutanoyl]amino]acetic acid

C12H18N4O8 — CID 24838517

IUPAC2-[(2-aminoacetyl)-[4-[(2-aminoacetyl)-(carboxymethyl)amino]-4-oxobutanoyl]amino]acetic acid
SMILESNCC(=O)N(CC(=O)O)C(=O)CCC(=O)N(CC(=O)O)C(=O)CN
InChIInChI=1S/C12H18N4O8/c13-3-9(19)15(5-11(21)22)7(17)1-2-8(18)16(6-12(23)24)10(20)4-14/h1-6,13-14H2,(H,21,22)(H,23,24)
InChIKeyUBNYSPNFSJJPKD-UHFFFAOYSA-N
MW346.30 g/mol
LogP-3.44
Rot. Bonds9

About 2-[(2-aminoacetyl)-[4-[(2-aminoacetyl)-(carboxymethyl)amino]-4-oxobutanoyl]amino]acetic acid

2-[(2-aminoacetyl)-[4-[(2-aminoacetyl)-(carboxymethyl)amino]-4-oxobutanoyl]amino]acetic acid (PubChem CID 24838517) has the molecular formula C12H18N4O8 and a molecular weight of 346.30 g/mol. Its IUPAC name is 2-[(2-aminoacetyl)-[4-[(2-aminoacetyl)-(carboxymethyl)amino]-4-oxobutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-aminoacetyl)-[4-[(2-aminoacetyl)-(carboxymethyl)amino]-4-oxobutanoyl]amino]acetic acid
PubChem CID24838517
Molecular FormulaC12H18N4O8
Molecular Weight346.30 g/mol
Exact Mass346.11
IUPAC Name2-[(2-aminoacetyl)-[4-[(2-aminoacetyl)-(carboxymethyl)amino]-4-oxobutanoyl]amino]acetic acid
SMILESNCC(=O)N(CC(=O)O)C(=O)CCC(=O)N(CC(=O)O)C(=O)CN
InChIInChI=1S/C12H18N4O8/c13-3-9(19)15(5-11(21)22)7(17)1-2-8(18)16(6-12(23)24)10(20)4-14/h1-6,13-14H2,(H,21,22)(H,23,24)
InChIKeyUBNYSPNFSJJPKD-UHFFFAOYSA-N
XLogP-3.44
TPSA201.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 5-3.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminoacetyl)-[4-[(2-aminoacetyl)-(carboxymethyl)amino]-4-oxobutanoyl]amino]acetic acid?
The IUPAC name of 2-[(2-aminoacetyl)-[4-[(2-aminoacetyl)-(carboxymethyl)amino]-4-oxobutanoyl]amino]acetic acid (CID 24838517) is 2-[(2-aminoacetyl)-[4-[(2-aminoacetyl)-(carboxymethyl)amino]-4-oxobutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-aminoacetyl)-[4-[(2-aminoacetyl)-(carboxymethyl)amino]-4-oxobutanoyl]amino]acetic acid?
The canonical SMILES for 2-[(2-aminoacetyl)-[4-[(2-aminoacetyl)-(carboxymethyl)amino]-4-oxobutanoyl]amino]acetic acid is NCC(=O)N(CC(=O)O)C(=O)CCC(=O)N(CC(=O)O)C(=O)CN.
What is the InChIKey of 2-[(2-aminoacetyl)-[4-[(2-aminoacetyl)-(carboxymethyl)amino]-4-oxobutanoyl]amino]acetic acid?
The InChIKey is UBNYSPNFSJJPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O8/c13-3-9(19)15(5-11(21)22)7(17)1-2-8(18)16(6-12(23)24)10(20)4-14/h1-6,13-14H2,(H,21,22)(H,23,24).
What are the key properties of 2-[(2-aminoacetyl)-[4-[(2-aminoacetyl)-(carboxymethyl)amino]-4-oxobutanoyl]amino]acetic acid?
2-[(2-aminoacetyl)-[4-[(2-aminoacetyl)-(carboxymethyl)amino]-4-oxobutanoyl]amino]acetic acid has a molecular weight of 346.30 g/mol, XLogP of -3.44, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminoacetyl)-[4-[(2-aminoacetyl)-(carboxymethyl)amino]-4-oxobutanoyl]amino]acetic acid is sourced from PubChem (CID 24838517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).