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

C20H26N4O10 — CID 138644613

IUPAC3-[[2-carboxyethyl-[3-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]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\O
InChIInChI=1S/C20H26N4O10/c1-21(14(26)8-13-25)9-4-17(29)23(11-6-19(31)32)24(12-7-20(33)34)18(30)5-10-22-15(27)2-3-16(22)28/h2-3,8,13,25H,4-7,9-12H2,1H3,(H,31,32)(H,33,34)/b13-8-
InChIKeyLOBDMAHGCXJYDW-JYRVWZFOSA-N
MW482.45 g/mol
LogP-1.26
Rot. Bonds13

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

3-[[2-carboxyethyl-[3-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid (PubChem CID 138644613) has the molecular formula C20H26N4O10 and a molecular weight of 482.45 g/mol. Its IUPAC name is 3-[[2-carboxyethyl-[3-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-carboxyethyl-[3-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid
PubChem CID138644613
Molecular FormulaC20H26N4O10
Molecular Weight482.45 g/mol
Exact Mass482.16
IUPAC Name3-[[2-carboxyethyl-[3-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]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\O
InChIInChI=1S/C20H26N4O10/c1-21(14(26)8-13-25)9-4-17(29)23(11-6-19(31)32)24(12-7-20(33)34)18(30)5-10-22-15(27)2-3-16(22)28/h2-3,8,13,25H,4-7,9-12H2,1H3,(H,31,32)(H,33,34)/b13-8-
InChIKeyLOBDMAHGCXJYDW-JYRVWZFOSA-N
XLogP-1.26
TPSA193.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.45
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid with MolForge

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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-[[[3-[bis(3,3-dihydroxypropyl)amino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-(3,3-dihydroxypropyl)-N-(3-hydroxypropyl)propanamide
CID 130246355
Tert-butyl 3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]amino]propanoate;1-(3-hydroxypropyl)pyrrole-2,5-dione
CID 163576664
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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-carboxyethyl-[3-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid?
The IUPAC name of 3-[[2-carboxyethyl-[3-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid (CID 138644613) is 3-[[2-carboxyethyl-[3-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-carboxyethyl-[3-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-carboxyethyl-[3-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]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\O.
What is the InChIKey of 3-[[2-carboxyethyl-[3-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid?
The InChIKey is LOBDMAHGCXJYDW-JYRVWZFOSA-N. The full InChI is InChI=1S/C20H26N4O10/c1-21(14(26)8-13-25)9-4-17(29)23(11-6-19(31)32)24(12-7-20(33)34)18(30)5-10-22-15(27)2-3-16(22)28/h2-3,8,13,25H,4-7,9-12H2,1H3,(H,31,32)(H,33,34)/b13-8-.
What are the key properties of 3-[[2-carboxyethyl-[3-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid?
3-[[2-carboxyethyl-[3-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid has a molecular weight of 482.45 g/mol, XLogP of -1.26, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-carboxyethyl-[3-[[(Z)-3-hydroxyprop-2-enoyl]-methylamino]propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 138644613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).