4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid

C15H21N3O7 — CID 134298276

IUPAC4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid
SMILESC=CC(=O)NCCN(CCNC(=O)/C=C/C(=O)O)C(=O)CCC(=O)O
InChIInChI=1S/C15H21N3O7/c1-2-11(19)16-7-9-18(13(21)4-6-15(24)25)10-8-17-12(20)3-5-14(22)23/h2-3,5H,1,4,6-10H2,(H,16,19)(H,17,20)(H,22,23)(H,24,25)/b5-3+
InChIKeyXUTGMKFPCGOOCF-HWKANZROSA-N
MW355.35 g/mol
LogP-1.26
Rot. Bonds12

About 4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid

4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid (PubChem CID 134298276) has the molecular formula C15H21N3O7 and a molecular weight of 355.35 g/mol. Its IUPAC name is 4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid
PubChem CID134298276
Molecular FormulaC15H21N3O7
Molecular Weight355.35 g/mol
Exact Mass355.14
IUPAC Name4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid
SMILESC=CC(=O)NCCN(CCNC(=O)/C=C/C(=O)O)C(=O)CCC(=O)O
InChIInChI=1S/C15H21N3O7/c1-2-11(19)16-7-9-18(13(21)4-6-15(24)25)10-8-17-12(20)3-5-14(22)23/h2-3,5H,1,4,6-10H2,(H,16,19)(H,17,20)(H,22,23)(H,24,25)/b5-3+
InChIKeyXUTGMKFPCGOOCF-HWKANZROSA-N
XLogP-1.26
TPSA153.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 5-1.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid (CID 134298276) is 4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid is C=CC(=O)NCCN(CCNC(=O)/C=C/C(=O)O)C(=O)CCC(=O)O.
What is the InChIKey of 4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid?
The InChIKey is XUTGMKFPCGOOCF-HWKANZROSA-N. The full InChI is InChI=1S/C15H21N3O7/c1-2-11(19)16-7-9-18(13(21)4-6-15(24)25)10-8-17-12(20)3-5-14(22)23/h2-3,5H,1,4,6-10H2,(H,16,19)(H,17,20)(H,22,23)(H,24,25)/b5-3+.
What are the key properties of 4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid?
4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 355.35 g/mol, XLogP of -1.26, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 134298276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).