(3S)-2-methylidene-3-(2-methylprop-2-enoylamino)pentanoic acid

C10H15NO3 — CID 57068289

IUPAC(3S)-2-methylidene-3-(2-methylprop-2-enoylamino)pentanoic acid
SMILESC=C(C)C(=O)N[C@@H](CC)C(=C)C(=O)O
InChIInChI=1S/C10H15NO3/c1-5-8(7(4)10(13)14)11-9(12)6(2)3/h8H,2,4-5H2,1,3H3,(H,11,12)(H,13,14)/t8-/m0/s1
InChIKeyBWVVEJJDOBENFM-QMMMGPOBSA-N
MW197.23 g/mol
LogP1.10
Rot. Bonds5

About (3S)-2-methylidene-3-(2-methylprop-2-enoylamino)pentanoic acid

(3S)-2-methylidene-3-(2-methylprop-2-enoylamino)pentanoic acid (PubChem CID 57068289) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is (3S)-2-methylidene-3-(2-methylprop-2-enoylamino)pentanoic acid.

Molecular Properties

Compound Name(3S)-2-methylidene-3-(2-methylprop-2-enoylamino)pentanoic acid
PubChem CID57068289
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name(3S)-2-methylidene-3-(2-methylprop-2-enoylamino)pentanoic acid
SMILESC=C(C)C(=O)N[C@@H](CC)C(=C)C(=O)O
InChIInChI=1S/C10H15NO3/c1-5-8(7(4)10(13)14)11-9(12)6(2)3/h8H,2,4-5H2,1,3H3,(H,11,12)(H,13,14)/t8-/m0/s1
InChIKeyBWVVEJJDOBENFM-QMMMGPOBSA-N
XLogP1.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (3S)-2-methylidene-3-(2-methylprop-2-enoylamino)pentanoic acid?
The IUPAC name of (3S)-2-methylidene-3-(2-methylprop-2-enoylamino)pentanoic acid (CID 57068289) is (3S)-2-methylidene-3-(2-methylprop-2-enoylamino)pentanoic acid.
What is the SMILES notation for (3S)-2-methylidene-3-(2-methylprop-2-enoylamino)pentanoic acid?
The canonical SMILES for (3S)-2-methylidene-3-(2-methylprop-2-enoylamino)pentanoic acid is C=C(C)C(=O)N[C@@H](CC)C(=C)C(=O)O.
What is the InChIKey of (3S)-2-methylidene-3-(2-methylprop-2-enoylamino)pentanoic acid?
The InChIKey is BWVVEJJDOBENFM-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H15NO3/c1-5-8(7(4)10(13)14)11-9(12)6(2)3/h8H,2,4-5H2,1,3H3,(H,11,12)(H,13,14)/t8-/m0/s1.
What are the key properties of (3S)-2-methylidene-3-(2-methylprop-2-enoylamino)pentanoic acid?
(3S)-2-methylidene-3-(2-methylprop-2-enoylamino)pentanoic acid has a molecular weight of 197.23 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-methylidene-3-(2-methylprop-2-enoylamino)pentanoic acid is sourced from PubChem (CID 57068289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).