(2S)-2-[bis(prop-2-enyl)amino]-3-methylbutanoic acid

C11H19NO2 — CID 42303695

IUPAC(2S)-2-[bis(prop-2-enyl)amino]-3-methylbutanoic acid
SMILESC=CCN(CC=C)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C11H19NO2/c1-5-7-12(8-6-2)10(9(3)4)11(13)14/h5-6,9-10H,1-2,7-8H2,3-4H3,(H,13,14)/t10-/m0/s1
InChIKeyBRULZBCMMDYDBG-JTQLQIEISA-N
MW197.28 g/mol
LogP1.77
Rot. Bonds7

About (2S)-2-[bis(prop-2-enyl)amino]-3-methylbutanoic acid

(2S)-2-[bis(prop-2-enyl)amino]-3-methylbutanoic acid (PubChem CID 42303695) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is (2S)-2-[bis(prop-2-enyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[bis(prop-2-enyl)amino]-3-methylbutanoic acid
PubChem CID42303695
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name(2S)-2-[bis(prop-2-enyl)amino]-3-methylbutanoic acid
SMILESC=CCN(CC=C)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C11H19NO2/c1-5-7-12(8-6-2)10(9(3)4)11(13)14/h5-6,9-10H,1-2,7-8H2,3-4H3,(H,13,14)/t10-/m0/s1
InChIKeyBRULZBCMMDYDBG-JTQLQIEISA-N
XLogP1.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[bis(prop-2-enyl)amino]-3-methylbutanoic acid (CID 42303695) is (2S)-2-[bis(prop-2-enyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[bis(prop-2-enyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[bis(prop-2-enyl)amino]-3-methylbutanoic acid is C=CCN(CC=C)[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[bis(prop-2-enyl)amino]-3-methylbutanoic acid?
The InChIKey is BRULZBCMMDYDBG-JTQLQIEISA-N. The full InChI is InChI=1S/C11H19NO2/c1-5-7-12(8-6-2)10(9(3)4)11(13)14/h5-6,9-10H,1-2,7-8H2,3-4H3,(H,13,14)/t10-/m0/s1.
What are the key properties of (2S)-2-[bis(prop-2-enyl)amino]-3-methylbutanoic acid?
(2S)-2-[bis(prop-2-enyl)amino]-3-methylbutanoic acid has a molecular weight of 197.28 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(prop-2-enyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 42303695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).