3-[[2-carboxyethyl-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid

C21H26N4O10 — CID 167284197

IUPAC3-[[2-carboxyethyl-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid
SMILESCN(CCC(=O)N(CCC(=O)O)N(CCC(=O)O)C(=O)CCN1C(=O)C=CC1=O)C(=O)/C=C\C=O
InChIInChI=1S/C21H26N4O10/c1-22(15(27)3-2-14-26)10-6-18(30)24(12-8-20(32)33)25(13-9-21(34)35)19(31)7-11-23-16(28)4-5-17(23)29/h2-5,14H,6-13H2,1H3,(H,32,33)(H,34,35)/b3-2-
InChIKeyMTFBTTANXHUQDN-IHWYPQMZSA-N
MW494.46 g/mol
LogP-1.57
Rot. Bonds14

About 3-[[2-carboxyethyl-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid

3-[[2-carboxyethyl-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid (PubChem CID 167284197) has the molecular formula C21H26N4O10 and a molecular weight of 494.46 g/mol. Its IUPAC name is 3-[[2-carboxyethyl-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-carboxyethyl-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid
PubChem CID167284197
Molecular FormulaC21H26N4O10
Molecular Weight494.46 g/mol
Exact Mass494.16
IUPAC Name3-[[2-carboxyethyl-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid
SMILESCN(CCC(=O)N(CCC(=O)O)N(CCC(=O)O)C(=O)CCN1C(=O)C=CC1=O)C(=O)/C=C\C=O
InChIInChI=1S/C21H26N4O10/c1-22(15(27)3-2-14-26)10-6-18(30)24(12-8-20(32)33)25(13-9-21(34)35)19(31)7-11-23-16(28)4-5-17(23)29/h2-5,14H,6-13H2,1H3,(H,32,33)(H,34,35)/b3-2-
InChIKeyMTFBTTANXHUQDN-IHWYPQMZSA-N
XLogP-1.57
TPSA189.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[[2-carboxyethyl-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-Carboxyethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid
CID 118483293
3-[[2-carboxyethyl-[3-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid
CID 138644613

Frequently Asked Questions

What is the IUPAC name of 3-[[2-carboxyethyl-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid?
The IUPAC name of 3-[[2-carboxyethyl-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid (CID 167284197) is 3-[[2-carboxyethyl-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-carboxyethyl-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-carboxyethyl-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid is CN(CCC(=O)N(CCC(=O)O)N(CCC(=O)O)C(=O)CCN1C(=O)C=CC1=O)C(=O)/C=C\C=O.
What is the InChIKey of 3-[[2-carboxyethyl-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid?
The InChIKey is MTFBTTANXHUQDN-IHWYPQMZSA-N. The full InChI is InChI=1S/C21H26N4O10/c1-22(15(27)3-2-14-26)10-6-18(30)24(12-8-20(32)33)25(13-9-21(34)35)19(31)7-11-23-16(28)4-5-17(23)29/h2-5,14H,6-13H2,1H3,(H,32,33)(H,34,35)/b3-2-.
What are the key properties of 3-[[2-carboxyethyl-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid?
3-[[2-carboxyethyl-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid has a molecular weight of 494.46 g/mol, XLogP of -1.57, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-carboxyethyl-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 167284197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).