(2S)-4-methyl-2-[methyl-(prop-2-enoylamino)amino]pentanoic acid

C10H18N2O3 — CID 141445669

IUPAC(2S)-4-methyl-2-[methyl-(prop-2-enoylamino)amino]pentanoic acid
SMILESC=CC(=O)NN(C)[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C10H18N2O3/c1-5-9(13)11-12(4)8(10(14)15)6-7(2)3/h5,7-8H,1,6H2,2-4H3,(H,11,13)(H,14,15)/t8-/m0/s1
InChIKeyJFFYZLNPBCSCFZ-QMMMGPOBSA-N
MW214.26 g/mol
LogP0.63
Rot. Bonds6

About (2S)-4-methyl-2-[methyl-(prop-2-enoylamino)amino]pentanoic acid

(2S)-4-methyl-2-[methyl-(prop-2-enoylamino)amino]pentanoic acid (PubChem CID 141445669) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is (2S)-4-methyl-2-[methyl-(prop-2-enoylamino)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[methyl-(prop-2-enoylamino)amino]pentanoic acid
PubChem CID141445669
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name(2S)-4-methyl-2-[methyl-(prop-2-enoylamino)amino]pentanoic acid
SMILESC=CC(=O)NN(C)[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C10H18N2O3/c1-5-9(13)11-12(4)8(10(14)15)6-7(2)3/h5,7-8H,1,6H2,2-4H3,(H,11,13)(H,14,15)/t8-/m0/s1
InChIKeyJFFYZLNPBCSCFZ-QMMMGPOBSA-N
XLogP0.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[methyl-(prop-2-enoylamino)amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[methyl-(prop-2-enoylamino)amino]pentanoic acid (CID 141445669) is (2S)-4-methyl-2-[methyl-(prop-2-enoylamino)amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[methyl-(prop-2-enoylamino)amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[methyl-(prop-2-enoylamino)amino]pentanoic acid is C=CC(=O)NN(C)[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[methyl-(prop-2-enoylamino)amino]pentanoic acid?
The InChIKey is JFFYZLNPBCSCFZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-5-9(13)11-12(4)8(10(14)15)6-7(2)3/h5,7-8H,1,6H2,2-4H3,(H,11,13)(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[methyl-(prop-2-enoylamino)amino]pentanoic acid?
(2S)-4-methyl-2-[methyl-(prop-2-enoylamino)amino]pentanoic acid has a molecular weight of 214.26 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[methyl-(prop-2-enoylamino)amino]pentanoic acid is sourced from PubChem (CID 141445669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).