(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride

C12H25FN2O3S — CID 71457379

IUPAC(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride
SMILESCC(C)C[C@@H](CS(=O)(=O)F)NC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C12H25FN2O3S/c1-8(2)5-10(7-19(13,17)18)15-12(16)11(14)6-9(3)4/h8-11H,5-7,14H2,1-4H3,(H,15,16)/t10-,11-/m0/s1
InChIKeyHBFLDGSYIFJKIR-QWRGUYRKSA-N
MW296.41 g/mol
LogP1.19
Rot. Bonds8

About (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride

(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride (PubChem CID 71457379) has the molecular formula C12H25FN2O3S and a molecular weight of 296.41 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride
PubChem CID71457379
Molecular FormulaC12H25FN2O3S
Molecular Weight296.41 g/mol
Exact Mass296.16
IUPAC Name(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride
SMILESCC(C)C[C@@H](CS(=O)(=O)F)NC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C12H25FN2O3S/c1-8(2)5-10(7-19(13,17)18)15-12(16)11(14)6-9(3)4/h8-11H,5-7,14H2,1-4H3,(H,15,16)/t10-,11-/m0/s1
InChIKeyHBFLDGSYIFJKIR-QWRGUYRKSA-N
XLogP1.19
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride 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

Alz-801
CID 25008296
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride
CID 71453852
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride;hydrochloride
CID 71453855
tert-butyl N-[(1S)-1-[[(1S)-1-[[(1S)-1-(fluorosulfonylmethyl)-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamate
CID 71455583
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride;hydrochloride
CID 71455586
(4R)-4-[[(2-amino-3-methylbutanoyl)amino]methyl]-5-sulfanylpentanamide
CID 44343387
(S)-2-((S)-2-(2-mercaptoacetamido)propanamido)-4-methylpentanamide
CID 46882165
(S)-2-((S)-2-(2-mercaptoacetamido)-3-methylbutanamido)-4-methylpentanamide
CID 46882426
(S)-2-(2-(2-mercaptoacetamido)acetamido)-4-methylpentanamide
CID 46882497
(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-methyl-2-[(2-sulfanylacetyl)amino]pentanamide
CID 46882768
(S)-N-((S)-1-amino-4-methyl-1-oxopentan-2-yl)-2-(2-mercaptoacetamido)-4-methylpentanamide
CID 46882769
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentane-1-sulfonyl fluoride
CID 71453856

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride?
The IUPAC name of (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride (CID 71457379) is (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride is CC(C)C[C@@H](CS(=O)(=O)F)NC(=O)[C@@H](N)CC(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride?
The InChIKey is HBFLDGSYIFJKIR-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H25FN2O3S/c1-8(2)5-10(7-19(13,17)18)15-12(16)11(14)6-9(3)4/h8-11H,5-7,14H2,1-4H3,(H,15,16)/t10-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride?
(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride has a molecular weight of 296.41 g/mol, XLogP of 1.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride is sourced from PubChem (CID 71457379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).