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

C10H15NO4 — CID 71551063

IUPAC(2S)-2-[bis(prop-2-enyl)amino]butanedioic acid
SMILESC=CCN(CC=C)[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C10H15NO4/c1-3-5-11(6-4-2)8(10(14)15)7-9(12)13/h3-4,8H,1-2,5-7H2,(H,12,13)(H,14,15)/t8-/m0/s1
InChIKeyBMNCKDDFAQHORR-QMMMGPOBSA-N
MW213.23 g/mol
LogP0.59
Rot. Bonds8

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

(2S)-2-[bis(prop-2-enyl)amino]butanedioic acid (PubChem CID 71551063) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is (2S)-2-[bis(prop-2-enyl)amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[bis(prop-2-enyl)amino]butanedioic acid
PubChem CID71551063
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name(2S)-2-[bis(prop-2-enyl)amino]butanedioic acid
SMILESC=CCN(CC=C)[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C10H15NO4/c1-3-5-11(6-4-2)8(10(14)15)7-9(12)13/h3-4,8H,1-2,5-7H2,(H,12,13)(H,14,15)/t8-/m0/s1
InChIKeyBMNCKDDFAQHORR-QMMMGPOBSA-N
XLogP0.59
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.59
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]butanedioic acid?
The IUPAC name of (2S)-2-[bis(prop-2-enyl)amino]butanedioic acid (CID 71551063) is (2S)-2-[bis(prop-2-enyl)amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[bis(prop-2-enyl)amino]butanedioic acid?
The canonical SMILES for (2S)-2-[bis(prop-2-enyl)amino]butanedioic acid is C=CCN(CC=C)[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[bis(prop-2-enyl)amino]butanedioic acid?
The InChIKey is BMNCKDDFAQHORR-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H15NO4/c1-3-5-11(6-4-2)8(10(14)15)7-9(12)13/h3-4,8H,1-2,5-7H2,(H,12,13)(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-[bis(prop-2-enyl)amino]butanedioic acid?
(2S)-2-[bis(prop-2-enyl)amino]butanedioic acid has a molecular weight of 213.23 g/mol, XLogP of 0.59, 8 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]butanedioic acid is sourced from PubChem (CID 71551063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).