(2S)-2-[[(2S)-2-[[2-(fluoroamino)-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoic acid

C15H28FN3O4 — CID 90193895

IUPAC(2S)-2-[[(2S)-2-[[2-(fluoroamino)-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoic acid
SMILESCC(C)C[C@@H](C(=O)N[C@@H](C)C(=O)O)N(C)C(=O)C(NF)C(C)C
InChIInChI=1S/C15H28FN3O4/c1-8(2)7-11(13(20)17-10(5)15(22)23)19(6)14(21)12(18-16)9(3)4/h8-12,18H,7H2,1-6H3,(H,17,20)(H,22,23)/t10-,11-,12?/m0/s1
InChIKeyLECLYWFKOPJLBN-NDQFZYFBSA-N
MW333.40 g/mol
LogP0.95
Rot. Bonds9

About (2S)-2-[[(2S)-2-[[2-(fluoroamino)-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[2-(fluoroamino)-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoic acid (PubChem CID 90193895) has the molecular formula C15H28FN3O4 and a molecular weight of 333.40 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-(fluoroamino)-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-(fluoroamino)-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoic acid
PubChem CID90193895
Molecular FormulaC15H28FN3O4
Molecular Weight333.40 g/mol
Exact Mass333.21
IUPAC Name(2S)-2-[[(2S)-2-[[2-(fluoroamino)-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoic acid
SMILESCC(C)C[C@@H](C(=O)N[C@@H](C)C(=O)O)N(C)C(=O)C(NF)C(C)C
InChIInChI=1S/C15H28FN3O4/c1-8(2)7-11(13(20)17-10(5)15(22)23)19(6)14(21)12(18-16)9(3)4/h8-12,18H,7H2,1-6H3,(H,17,20)(H,22,23)/t10-,11-,12?/m0/s1
InChIKeyLECLYWFKOPJLBN-NDQFZYFBSA-N
XLogP0.95
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-[[2-(fluoroamino)-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-(fluoroamino)-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-(fluoroamino)-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoic acid (CID 90193895) is (2S)-2-[[(2S)-2-[[2-(fluoroamino)-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-(fluoroamino)-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-(fluoroamino)-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoic acid is CC(C)C[C@@H](C(=O)N[C@@H](C)C(=O)O)N(C)C(=O)C(NF)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-(fluoroamino)-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoic acid?
The InChIKey is LECLYWFKOPJLBN-NDQFZYFBSA-N. The full InChI is InChI=1S/C15H28FN3O4/c1-8(2)7-11(13(20)17-10(5)15(22)23)19(6)14(21)12(18-16)9(3)4/h8-12,18H,7H2,1-6H3,(H,17,20)(H,22,23)/t10-,11-,12?/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-(fluoroamino)-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[[2-(fluoroamino)-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 333.40 g/mol, XLogP of 0.95, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[2-(fluoroamino)-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 90193895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).