2-[carboxymethyl(ethyl)amino]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid

C16H23N3O7 — CID 122418743

IUPAC2-[carboxymethyl(ethyl)amino]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid
SMILESCCN(CC(=O)O)C(CCCCNC(=O)CN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C16H23N3O7/c1-2-18(10-15(23)24)11(16(25)26)5-3-4-8-17-12(20)9-19-13(21)6-7-14(19)22/h6-7,11H,2-5,8-10H2,1H3,(H,17,20)(H,23,24)(H,25,26)
InChIKeyVNVUZQKIQDSHBD-UHFFFAOYSA-N
MW369.37 g/mol
LogP-0.94
Rot. Bonds12

About 2-[carboxymethyl(ethyl)amino]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid

2-[carboxymethyl(ethyl)amino]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid (PubChem CID 122418743) has the molecular formula C16H23N3O7 and a molecular weight of 369.37 g/mol. Its IUPAC name is 2-[carboxymethyl(ethyl)amino]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[carboxymethyl(ethyl)amino]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid
PubChem CID122418743
Molecular FormulaC16H23N3O7
Molecular Weight369.37 g/mol
Exact Mass369.15
IUPAC Name2-[carboxymethyl(ethyl)amino]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid
SMILESCCN(CC(=O)O)C(CCCCNC(=O)CN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C16H23N3O7/c1-2-18(10-15(23)24)11(16(25)26)5-3-4-8-17-12(20)9-19-13(21)6-7-14(19)22/h6-7,11H,2-5,8-10H2,1H3,(H,17,20)(H,23,24)(H,25,26)
InChIKeyVNVUZQKIQDSHBD-UHFFFAOYSA-N
XLogP-0.94
TPSA144.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl(ethyl)amino]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid?
The IUPAC name of 2-[carboxymethyl(ethyl)amino]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid (CID 122418743) is 2-[carboxymethyl(ethyl)amino]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid.
What is the SMILES notation for 2-[carboxymethyl(ethyl)amino]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid?
The canonical SMILES for 2-[carboxymethyl(ethyl)amino]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid is CCN(CC(=O)O)C(CCCCNC(=O)CN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of 2-[carboxymethyl(ethyl)amino]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid?
The InChIKey is VNVUZQKIQDSHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O7/c1-2-18(10-15(23)24)11(16(25)26)5-3-4-8-17-12(20)9-19-13(21)6-7-14(19)22/h6-7,11H,2-5,8-10H2,1H3,(H,17,20)(H,23,24)(H,25,26).
What are the key properties of 2-[carboxymethyl(ethyl)amino]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid?
2-[carboxymethyl(ethyl)amino]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid has a molecular weight of 369.37 g/mol, XLogP of -0.94, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl(ethyl)amino]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 122418743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).