methyl 2-[[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoate

C19H27FN2O4 — CID 11834480

IUPACmethyl 2-[[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)[C@@H](NC(=O)c1ccccc1F)C(C)C)C(=O)OC
InChIInChI=1S/C19H27FN2O4/c1-6-12(4)16(19(25)26-5)22-18(24)15(11(2)3)21-17(23)13-9-7-8-10-14(13)20/h7-12,15-16H,6H2,1-5H3,(H,21,23)(H,22,24)/t12?,15-,16?/m0/s1
InChIKeyOPKXPDLKLJWDGG-NRAUKZCXSA-N
MW366.43 g/mol
LogP2.28
Rot. Bonds8

About methyl 2-[[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoate

methyl 2-[[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoate (PubChem CID 11834480) has the molecular formula C19H27FN2O4 and a molecular weight of 366.43 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoate
PubChem CID11834480
Molecular FormulaC19H27FN2O4
Molecular Weight366.43 g/mol
Exact Mass366.20
IUPAC Namemethyl 2-[[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)[C@@H](NC(=O)c1ccccc1F)C(C)C)C(=O)OC
InChIInChI=1S/C19H27FN2O4/c1-6-12(4)16(19(25)26-5)22-18(24)15(11(2)3)21-17(23)13-9-7-8-10-14(13)20/h7-12,15-16H,6H2,1-5H3,(H,21,23)(H,22,24)/t12?,15-,16?/m0/s1
InChIKeyOPKXPDLKLJWDGG-NRAUKZCXSA-N
XLogP2.28
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoate?
The IUPAC name of methyl 2-[[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoate (CID 11834480) is methyl 2-[[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoate is CCC(C)C(NC(=O)[C@@H](NC(=O)c1ccccc1F)C(C)C)C(=O)OC.
What is the InChIKey of methyl 2-[[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoate?
The InChIKey is OPKXPDLKLJWDGG-NRAUKZCXSA-N. The full InChI is InChI=1S/C19H27FN2O4/c1-6-12(4)16(19(25)26-5)22-18(24)15(11(2)3)21-17(23)13-9-7-8-10-14(13)20/h7-12,15-16H,6H2,1-5H3,(H,21,23)(H,22,24)/t12?,15-,16?/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoate?
methyl 2-[[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoate has a molecular weight of 366.43 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoate is sourced from PubChem (CID 11834480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).