(2S)-2-[bis(prop-2-enyl)amino]pentanedioic acid

C11H17NO4 — CID 54099828

IUPAC(2S)-2-[bis(prop-2-enyl)amino]pentanedioic acid
SMILESC=CCN(CC=C)[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C11H17NO4/c1-3-7-12(8-4-2)9(11(15)16)5-6-10(13)14/h3-4,9H,1-2,5-8H2,(H,13,14)(H,15,16)/t9-/m0/s1
InChIKeyMZTQNIPSGPEZFD-VIFPVBQESA-N
MW227.26 g/mol
LogP0.98
Rot. Bonds9

About (2S)-2-[bis(prop-2-enyl)amino]pentanedioic acid

(2S)-2-[bis(prop-2-enyl)amino]pentanedioic acid (PubChem CID 54099828) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (2S)-2-[bis(prop-2-enyl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[bis(prop-2-enyl)amino]pentanedioic acid
PubChem CID54099828
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(2S)-2-[bis(prop-2-enyl)amino]pentanedioic acid
SMILESC=CCN(CC=C)[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C11H17NO4/c1-3-7-12(8-4-2)9(11(15)16)5-6-10(13)14/h3-4,9H,1-2,5-8H2,(H,13,14)(H,15,16)/t9-/m0/s1
InChIKeyMZTQNIPSGPEZFD-VIFPVBQESA-N
XLogP0.98
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(prop-2-enyl)amino]pentanedioic acid?
The IUPAC name of (2S)-2-[bis(prop-2-enyl)amino]pentanedioic acid (CID 54099828) is (2S)-2-[bis(prop-2-enyl)amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[bis(prop-2-enyl)amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[bis(prop-2-enyl)amino]pentanedioic acid is C=CCN(CC=C)[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[bis(prop-2-enyl)amino]pentanedioic acid?
The InChIKey is MZTQNIPSGPEZFD-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17NO4/c1-3-7-12(8-4-2)9(11(15)16)5-6-10(13)14/h3-4,9H,1-2,5-8H2,(H,13,14)(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-[bis(prop-2-enyl)amino]pentanedioic acid?
(2S)-2-[bis(prop-2-enyl)amino]pentanedioic acid has a molecular weight of 227.26 g/mol, XLogP of 0.98, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(prop-2-enyl)amino]pentanedioic acid is sourced from PubChem (CID 54099828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).