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

C12H26ClFN2O3S — CID 71457378

IUPAC(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride;hydrochloride
SMILESCC(C)C[C@@H](CS(=O)(=O)F)NC(=O)[C@@H](N)CC(C)C.Cl
InChIInChI=1S/C12H25FN2O3S.ClH/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);1H/t10-,11-;/m0./s1
InChIKeyWVHKPBOFORYHSM-ACMTZBLWSA-N
MW332.87 g/mol
LogP1.61
Rot. Bonds8

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

(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride;hydrochloride (PubChem CID 71457378) has the molecular formula C12H26ClFN2O3S and a molecular weight of 332.87 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride;hydrochloride
PubChem CID71457378
Molecular FormulaC12H26ClFN2O3S
Molecular Weight332.87 g/mol
Exact Mass332.13
IUPAC Name(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride;hydrochloride
SMILESCC(C)C[C@@H](CS(=O)(=O)F)NC(=O)[C@@H](N)CC(C)C.Cl
InChIInChI=1S/C12H25FN2O3S.ClH/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);1H/t10-,11-;/m0./s1
InChIKeyWVHKPBOFORYHSM-ACMTZBLWSA-N
XLogP1.61
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.87
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride;hydrochloride?
The IUPAC name of (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride;hydrochloride (CID 71457378) is (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride;hydrochloride.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride;hydrochloride?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride;hydrochloride is CC(C)C[C@@H](CS(=O)(=O)F)NC(=O)[C@@H](N)CC(C)C.Cl.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride;hydrochloride?
The InChIKey is WVHKPBOFORYHSM-ACMTZBLWSA-N. The full InChI is InChI=1S/C12H25FN2O3S.ClH/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);1H/t10-,11-;/m0./s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride;hydrochloride?
(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride;hydrochloride has a molecular weight of 332.87 g/mol, XLogP of 1.61, 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;hydrochloride is sourced from PubChem (CID 71457378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).