(2S)-2-amino-4,4-difluoro-N-[(2S)-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-5-phenylpentanamide;morpholine-4-carboxylic acid

C23H30F2N4O6 — CID 162622250

IUPAC(2S)-2-amino-4,4-difluoro-N-[(2S)-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-5-phenylpentanamide;morpholine-4-carboxylic acid
SMILESCC[C@H](NC(=O)[C@@H](N)CC(F)(F)Cc1ccccc1)C(=O)c1ncco1.O=C(O)N1CCOCC1
InChIInChI=1S/C18H21F2N3O3.C5H9NO3/c1-2-14(15(24)17-22-8-9-26-17)23-16(25)13(21)11-18(19,20)10-12-6-4-3-5-7-12;7-5(8)6-1-3-9-4-2-6/h3-9,13-14H,2,10-11,21H2,1H3,(H,23,25);1-4H2,(H,7,8)/t13-,14-;/m0./s1
InChIKeyOCVMYVCEXYPPOE-IODNYQNNSA-N
MW496.51 g/mol
LogP2.34
Rot. Bonds9

About (2S)-2-amino-4,4-difluoro-N-[(2S)-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-5-phenylpentanamide;morpholine-4-carboxylic acid

(2S)-2-amino-4,4-difluoro-N-[(2S)-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-5-phenylpentanamide;morpholine-4-carboxylic acid (PubChem CID 162622250) has the molecular formula C23H30F2N4O6 and a molecular weight of 496.51 g/mol. Its IUPAC name is (2S)-2-amino-4,4-difluoro-N-[(2S)-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-5-phenylpentanamide;morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-amino-4,4-difluoro-N-[(2S)-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-5-phenylpentanamide;morpholine-4-carboxylic acid
PubChem CID162622250
Molecular FormulaC23H30F2N4O6
Molecular Weight496.51 g/mol
Exact Mass496.21
IUPAC Name(2S)-2-amino-4,4-difluoro-N-[(2S)-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-5-phenylpentanamide;morpholine-4-carboxylic acid
SMILESCC[C@H](NC(=O)[C@@H](N)CC(F)(F)Cc1ccccc1)C(=O)c1ncco1.O=C(O)N1CCOCC1
InChIInChI=1S/C18H21F2N3O3.C5H9NO3/c1-2-14(15(24)17-22-8-9-26-17)23-16(25)13(21)11-18(19,20)10-12-6-4-3-5-7-12;7-5(8)6-1-3-9-4-2-6/h3-9,13-14H,2,10-11,21H2,1H3,(H,23,25);1-4H2,(H,7,8)/t13-,14-;/m0./s1
InChIKeyOCVMYVCEXYPPOE-IODNYQNNSA-N
XLogP2.34
TPSA147.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-amino-4,4-difluoro-N-[(2S)-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-5-phenylpentanamide;morpholine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4,4-difluoro-N-[(2S)-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-5-phenylpentanamide;morpholine-4-carboxylic acid?
The IUPAC name of (2S)-2-amino-4,4-difluoro-N-[(2S)-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-5-phenylpentanamide;morpholine-4-carboxylic acid (CID 162622250) is (2S)-2-amino-4,4-difluoro-N-[(2S)-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-5-phenylpentanamide;morpholine-4-carboxylic acid.
What is the SMILES notation for (2S)-2-amino-4,4-difluoro-N-[(2S)-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-5-phenylpentanamide;morpholine-4-carboxylic acid?
The canonical SMILES for (2S)-2-amino-4,4-difluoro-N-[(2S)-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-5-phenylpentanamide;morpholine-4-carboxylic acid is CC[C@H](NC(=O)[C@@H](N)CC(F)(F)Cc1ccccc1)C(=O)c1ncco1.O=C(O)N1CCOCC1.
What is the InChIKey of (2S)-2-amino-4,4-difluoro-N-[(2S)-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-5-phenylpentanamide;morpholine-4-carboxylic acid?
The InChIKey is OCVMYVCEXYPPOE-IODNYQNNSA-N. The full InChI is InChI=1S/C18H21F2N3O3.C5H9NO3/c1-2-14(15(24)17-22-8-9-26-17)23-16(25)13(21)11-18(19,20)10-12-6-4-3-5-7-12;7-5(8)6-1-3-9-4-2-6/h3-9,13-14H,2,10-11,21H2,1H3,(H,23,25);1-4H2,(H,7,8)/t13-,14-;/m0./s1.
What are the key properties of (2S)-2-amino-4,4-difluoro-N-[(2S)-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-5-phenylpentanamide;morpholine-4-carboxylic acid?
(2S)-2-amino-4,4-difluoro-N-[(2S)-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-5-phenylpentanamide;morpholine-4-carboxylic acid has a molecular weight of 496.51 g/mol, XLogP of 2.34, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4,4-difluoro-N-[(2S)-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-5-phenylpentanamide;morpholine-4-carboxylic acid is sourced from PubChem (CID 162622250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).