methyl (2S)-2-[[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-fluorobutanoyl]amino]-3-methylbutanoyl]amino]propanoate

C18H32FN3O5 — CID 153390770

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-fluorobutanoyl]amino]-3-methylbutanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCF)NC(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C18H32FN3O5/c1-10(2)13(15(24)20-11(3)16(25)27-7)22-14(23)12(8-9-19)21-17(26)18(4,5)6/h10-13H,8-9H2,1-7H3,(H,20,24)(H,21,26)(H,22,23)/t11-,12-,13-/m0/s1
InChIKeyQOBNFUAYQNRMNJ-AVGNSLFASA-N
MW389.47 g/mol
LogP0.70
Rot. Bonds9

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-fluorobutanoyl]amino]-3-methylbutanoyl]amino]propanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-fluorobutanoyl]amino]-3-methylbutanoyl]amino]propanoate (PubChem CID 153390770) has the molecular formula C18H32FN3O5 and a molecular weight of 389.47 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-fluorobutanoyl]amino]-3-methylbutanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-fluorobutanoyl]amino]-3-methylbutanoyl]amino]propanoate
PubChem CID153390770
Molecular FormulaC18H32FN3O5
Molecular Weight389.47 g/mol
Exact Mass389.23
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-fluorobutanoyl]amino]-3-methylbutanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCF)NC(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C18H32FN3O5/c1-10(2)13(15(24)20-11(3)16(25)27-7)22-14(23)12(8-9-19)21-17(26)18(4,5)6/h10-13H,8-9H2,1-7H3,(H,20,24)(H,21,26)(H,22,23)/t11-,12-,13-/m0/s1
InChIKeyQOBNFUAYQNRMNJ-AVGNSLFASA-N
XLogP0.70
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-fluorobutanoyl]amino]-3-methylbutanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-fluorobutanoyl]amino]-3-methylbutanoyl]amino]propanoate (CID 153390770) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-fluorobutanoyl]amino]-3-methylbutanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-fluorobutanoyl]amino]-3-methylbutanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-fluorobutanoyl]amino]-3-methylbutanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCF)NC(=O)C(C)(C)C)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-fluorobutanoyl]amino]-3-methylbutanoyl]amino]propanoate?
The InChIKey is QOBNFUAYQNRMNJ-AVGNSLFASA-N. The full InChI is InChI=1S/C18H32FN3O5/c1-10(2)13(15(24)20-11(3)16(25)27-7)22-14(23)12(8-9-19)21-17(26)18(4,5)6/h10-13H,8-9H2,1-7H3,(H,20,24)(H,21,26)(H,22,23)/t11-,12-,13-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-fluorobutanoyl]amino]-3-methylbutanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-fluorobutanoyl]amino]-3-methylbutanoyl]amino]propanoate has a molecular weight of 389.47 g/mol, XLogP of 0.70, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-fluorobutanoyl]amino]-3-methylbutanoyl]amino]propanoate is sourced from PubChem (CID 153390770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).