2-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-ethylamino]acetic acid

C16H24N4O7 — CID 138599243

IUPAC2-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-ethylamino]acetic acid
SMILESCCN(CCN(CC(=O)O)CC(=O)NCCN1C(=O)C=CC1=O)CC(=O)O
InChIInChI=1S/C16H24N4O7/c1-2-18(10-15(24)25)7-8-19(11-16(26)27)9-12(21)17-5-6-20-13(22)3-4-14(20)23/h3-4H,2,5-11H2,1H3,(H,17,21)(H,24,25)(H,26,27)
InChIKeyKPWNZZIWCBNKND-UHFFFAOYSA-N
MW384.39 g/mol
LogP-2.18
Rot. Bonds13

About 2-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-ethylamino]acetic acid

2-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-ethylamino]acetic acid (PubChem CID 138599243) has the molecular formula C16H24N4O7 and a molecular weight of 384.39 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-ethylamino]acetic acid
PubChem CID138599243
Molecular FormulaC16H24N4O7
Molecular Weight384.39 g/mol
Exact Mass384.16
IUPAC Name2-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-ethylamino]acetic acid
SMILESCCN(CCN(CC(=O)O)CC(=O)NCCN1C(=O)C=CC1=O)CC(=O)O
InChIInChI=1S/C16H24N4O7/c1-2-18(10-15(24)25)7-8-19(11-16(26)27)9-12(21)17-5-6-20-13(22)3-4-14(20)23/h3-4H,2,5-11H2,1H3,(H,17,21)(H,24,25)(H,26,27)
InChIKeyKPWNZZIWCBNKND-UHFFFAOYSA-N
XLogP-2.18
TPSA147.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 5-2.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-ethylamino]acetic acid?
The IUPAC name of 2-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-ethylamino]acetic acid (CID 138599243) is 2-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-ethylamino]acetic acid.
What is the SMILES notation for 2-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-ethylamino]acetic acid?
The canonical SMILES for 2-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-ethylamino]acetic acid is CCN(CCN(CC(=O)O)CC(=O)NCCN1C(=O)C=CC1=O)CC(=O)O.
What is the InChIKey of 2-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-ethylamino]acetic acid?
The InChIKey is KPWNZZIWCBNKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O7/c1-2-18(10-15(24)25)7-8-19(11-16(26)27)9-12(21)17-5-6-20-13(22)3-4-14(20)23/h3-4H,2,5-11H2,1H3,(H,17,21)(H,24,25)(H,26,27).
What are the key properties of 2-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-ethylamino]acetic acid?
2-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-ethylamino]acetic acid has a molecular weight of 384.39 g/mol, XLogP of -2.18, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxymethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-ethylamino]acetic acid is sourced from PubChem (CID 138599243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).