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

C18H36FN3O4S — CID 71453856

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride
SMILESCC(C)C[C@@H](CS(=O)(=O)F)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C18H36FN3O4S/c1-11(2)7-14(10-27(19,25)26)21-18(24)16(9-13(5)6)22-17(23)15(20)8-12(3)4/h11-16H,7-10,20H2,1-6H3,(H,21,24)(H,22,23)/t14-,15-,16-/m0/s1
InChIKeyIKZLEGITUXRMBA-JYJNAYRXSA-N
MW409.57 g/mol
LogP1.72
Rot. Bonds12

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

(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride (PubChem CID 71453856) has the molecular formula C18H36FN3O4S and a molecular weight of 409.57 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride
PubChem CID71453856
Molecular FormulaC18H36FN3O4S
Molecular Weight409.57 g/mol
Exact Mass409.24
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride
SMILESCC(C)C[C@@H](CS(=O)(=O)F)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C18H36FN3O4S/c1-11(2)7-14(10-27(19,25)26)21-18(24)16(9-13(5)6)22-17(23)15(20)8-12(3)4/h11-16H,7-10,20H2,1-6H3,(H,21,24)(H,22,23)/t14-,15-,16-/m0/s1
InChIKeyIKZLEGITUXRMBA-JYJNAYRXSA-N
XLogP1.72
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride (CID 71453856) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride is CC(C)C[C@@H](CS(=O)(=O)F)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride?
The InChIKey is IKZLEGITUXRMBA-JYJNAYRXSA-N. The full InChI is InChI=1S/C18H36FN3O4S/c1-11(2)7-14(10-27(19,25)26)21-18(24)16(9-13(5)6)22-17(23)15(20)8-12(3)4/h11-16H,7-10,20H2,1-6H3,(H,21,24)(H,22,23)/t14-,15-,16-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride?
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride has a molecular weight of 409.57 g/mol, XLogP of 1.72, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride is sourced from PubChem (CID 71453856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).