(3R,4S)-4-amino-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-2,2-difluoro-3-hydroxy-6-methylheptanamide

C15H29F2N3O3 — CID 58672655

IUPAC(3R,4S)-4-amino-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-2,2-difluoro-3-hydroxy-6-methylheptanamide
SMILESCCNC(=O)[C@@H](NC(=O)C(F)(F)[C@H](O)[C@@H](N)CC(C)C)C(C)C
InChIInChI=1S/C15H29F2N3O3/c1-6-19-13(22)11(9(4)5)20-14(23)15(16,17)12(21)10(18)7-8(2)3/h8-12,21H,6-7,18H2,1-5H3,(H,19,22)(H,20,23)/t10-,11-,12+/m0/s1
InChIKeyBSEMANRZUBSCRQ-SDDRHHMPSA-N
MW337.41 g/mol
LogP0.63
Rot. Bonds9

About (3R,4S)-4-amino-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-2,2-difluoro-3-hydroxy-6-methylheptanamide

(3R,4S)-4-amino-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-2,2-difluoro-3-hydroxy-6-methylheptanamide (PubChem CID 58672655) has the molecular formula C15H29F2N3O3 and a molecular weight of 337.41 g/mol. Its IUPAC name is (3R,4S)-4-amino-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-2,2-difluoro-3-hydroxy-6-methylheptanamide.

Molecular Properties

Compound Name(3R,4S)-4-amino-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-2,2-difluoro-3-hydroxy-6-methylheptanamide
PubChem CID58672655
Molecular FormulaC15H29F2N3O3
Molecular Weight337.41 g/mol
Exact Mass337.22
IUPAC Name(3R,4S)-4-amino-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-2,2-difluoro-3-hydroxy-6-methylheptanamide
SMILESCCNC(=O)[C@@H](NC(=O)C(F)(F)[C@H](O)[C@@H](N)CC(C)C)C(C)C
InChIInChI=1S/C15H29F2N3O3/c1-6-19-13(22)11(9(4)5)20-14(23)15(16,17)12(21)10(18)7-8(2)3/h8-12,21H,6-7,18H2,1-5H3,(H,19,22)(H,20,23)/t10-,11-,12+/m0/s1
InChIKeyBSEMANRZUBSCRQ-SDDRHHMPSA-N
XLogP0.63
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-amino-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-2,2-difluoro-3-hydroxy-6-methylheptanamide?
The IUPAC name of (3R,4S)-4-amino-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-2,2-difluoro-3-hydroxy-6-methylheptanamide (CID 58672655) is (3R,4S)-4-amino-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-2,2-difluoro-3-hydroxy-6-methylheptanamide.
What is the SMILES notation for (3R,4S)-4-amino-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-2,2-difluoro-3-hydroxy-6-methylheptanamide?
The canonical SMILES for (3R,4S)-4-amino-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-2,2-difluoro-3-hydroxy-6-methylheptanamide is CCNC(=O)[C@@H](NC(=O)C(F)(F)[C@H](O)[C@@H](N)CC(C)C)C(C)C.
What is the InChIKey of (3R,4S)-4-amino-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-2,2-difluoro-3-hydroxy-6-methylheptanamide?
The InChIKey is BSEMANRZUBSCRQ-SDDRHHMPSA-N. The full InChI is InChI=1S/C15H29F2N3O3/c1-6-19-13(22)11(9(4)5)20-14(23)15(16,17)12(21)10(18)7-8(2)3/h8-12,21H,6-7,18H2,1-5H3,(H,19,22)(H,20,23)/t10-,11-,12+/m0/s1.
What are the key properties of (3R,4S)-4-amino-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-2,2-difluoro-3-hydroxy-6-methylheptanamide?
(3R,4S)-4-amino-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-2,2-difluoro-3-hydroxy-6-methylheptanamide has a molecular weight of 337.41 g/mol, XLogP of 0.63, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-amino-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-2,2-difluoro-3-hydroxy-6-methylheptanamide is sourced from PubChem (CID 58672655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).