(2S)-4-fluoro-4-methyl-2-(pent-4-enoylamino)pentanoic acid

C11H18FNO3 — CID 11390611

IUPAC(2S)-4-fluoro-4-methyl-2-(pent-4-enoylamino)pentanoic acid
SMILESC=CCCC(=O)N[C@@H](CC(C)(C)F)C(=O)O
InChIInChI=1S/C11H18FNO3/c1-4-5-6-9(14)13-8(10(15)16)7-11(2,3)12/h4,8H,1,5-7H2,2-3H3,(H,13,14)(H,15,16)/t8-/m0/s1
InChIKeyWYIWQFPRFJLFKZ-QMMMGPOBSA-N
MW231.27 g/mol
LogP1.66
Rot. Bonds7

About (2S)-4-fluoro-4-methyl-2-(pent-4-enoylamino)pentanoic acid

(2S)-4-fluoro-4-methyl-2-(pent-4-enoylamino)pentanoic acid (PubChem CID 11390611) has the molecular formula C11H18FNO3 and a molecular weight of 231.27 g/mol. Its IUPAC name is (2S)-4-fluoro-4-methyl-2-(pent-4-enoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-fluoro-4-methyl-2-(pent-4-enoylamino)pentanoic acid
PubChem CID11390611
Molecular FormulaC11H18FNO3
Molecular Weight231.27 g/mol
Exact Mass231.13
IUPAC Name(2S)-4-fluoro-4-methyl-2-(pent-4-enoylamino)pentanoic acid
SMILESC=CCCC(=O)N[C@@H](CC(C)(C)F)C(=O)O
InChIInChI=1S/C11H18FNO3/c1-4-5-6-9(14)13-8(10(15)16)7-11(2,3)12/h4,8H,1,5-7H2,2-3H3,(H,13,14)(H,15,16)/t8-/m0/s1
InChIKeyWYIWQFPRFJLFKZ-QMMMGPOBSA-N
XLogP1.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-4-fluoro-4-methyl-2-(pent-4-enoylamino)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-Arachidonoyl leucine
CID 52922066
(2S,3R)-2-trifluoroacetylamino-3-methyl-4-pentenoic acid
CID 11770121
(2S,3S)-2-[(Trifluoroacetyl)amino]-3-methyl-4-pentenoic acid
CID 101079858
4-Fluoro-4-methyl-2-(pent-4-enamido)pentanoic acid
CID 12165538
(S)-ethyl 4-fluoro-4-methyl-2-(pent-4-enamido)pentanoate
CID 11414265
(2S)-2-(hex-5-enamido)-3-methylbutanoic acid
CID 119359893
N-Undec-10-enoyl-L-leucine
CID 10542049
2-Docosa-4,7,10,13,16,19-hexaenamido-4-methylpentanoic acid
CID 72539730
2-(Icosa-5,8,11,14-tetraenoylamino)-4-methylpentanoic acid
CID 75955259
2-(Icosa-5,8,11,14,17-pentaenoylamino)-3-methylbutanoic acid
CID 123338795
2-(Icosa-5,8,11,14,17-pentaenoylamino)-4-methylpentanoic acid
CID 173637737
ethyl (2R)-4-fluoro-4-methyl-2-(pent-4-enoylamino)pentanoate
CID 11402696

Frequently Asked Questions

What is the IUPAC name of (2S)-4-fluoro-4-methyl-2-(pent-4-enoylamino)pentanoic acid?
The IUPAC name of (2S)-4-fluoro-4-methyl-2-(pent-4-enoylamino)pentanoic acid (CID 11390611) is (2S)-4-fluoro-4-methyl-2-(pent-4-enoylamino)pentanoic acid.
What is the SMILES notation for (2S)-4-fluoro-4-methyl-2-(pent-4-enoylamino)pentanoic acid?
The canonical SMILES for (2S)-4-fluoro-4-methyl-2-(pent-4-enoylamino)pentanoic acid is C=CCCC(=O)N[C@@H](CC(C)(C)F)C(=O)O.
What is the InChIKey of (2S)-4-fluoro-4-methyl-2-(pent-4-enoylamino)pentanoic acid?
The InChIKey is WYIWQFPRFJLFKZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18FNO3/c1-4-5-6-9(14)13-8(10(15)16)7-11(2,3)12/h4,8H,1,5-7H2,2-3H3,(H,13,14)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-4-fluoro-4-methyl-2-(pent-4-enoylamino)pentanoic acid?
(2S)-4-fluoro-4-methyl-2-(pent-4-enoylamino)pentanoic acid has a molecular weight of 231.27 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-fluoro-4-methyl-2-(pent-4-enoylamino)pentanoic acid is sourced from PubChem (CID 11390611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).