(2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[[(3S)-3-methoxy-3-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid

C20H27F2N3O8 — CID 176955913

IUPAC(2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[[(3S)-3-methoxy-3-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid
SMILESCO[C@@H](CC(=O)N[C@H](C(=O)O)[C@H](O)c1ccc(OC(F)F)cc1)NC(=O)CN1CCOCC1
InChIInChI=1S/C20H27F2N3O8/c1-31-16(23-15(27)11-25-6-8-32-9-7-25)10-14(26)24-17(19(29)30)18(28)12-2-4-13(5-3-12)33-20(21)22/h2-5,16-18,20,28H,6-11H2,1H3,(H,23,27)(H,24,26)(H,29,30)/t16-,17-,18+/m0/s1
InChIKeyOKTBIXQMFGXQMU-OKZBNKHCSA-N
MW475.45 g/mol
LogP-0.30
Rot. Bonds12

About (2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[[(3S)-3-methoxy-3-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid

(2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[[(3S)-3-methoxy-3-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid (PubChem CID 176955913) has the molecular formula C20H27F2N3O8 and a molecular weight of 475.45 g/mol. Its IUPAC name is (2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[[(3S)-3-methoxy-3-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[[(3S)-3-methoxy-3-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid
PubChem CID176955913
Molecular FormulaC20H27F2N3O8
Molecular Weight475.45 g/mol
Exact Mass475.18
IUPAC Name(2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[[(3S)-3-methoxy-3-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid
SMILESCO[C@@H](CC(=O)N[C@H](C(=O)O)[C@H](O)c1ccc(OC(F)F)cc1)NC(=O)CN1CCOCC1
InChIInChI=1S/C20H27F2N3O8/c1-31-16(23-15(27)11-25-6-8-32-9-7-25)10-14(26)24-17(19(29)30)18(28)12-2-4-13(5-3-12)33-20(21)22/h2-5,16-18,20,28H,6-11H2,1H3,(H,23,27)(H,24,26)(H,29,30)/t16-,17-,18+/m0/s1
InChIKeyOKTBIXQMFGXQMU-OKZBNKHCSA-N
XLogP-0.30
TPSA146.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[[(3S)-3-methoxy-3-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2S,3R)-2-[[(2S)-3-cyclopropyloxy-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-[4-(difluoromethoxy)phenyl]-3-hydroxypropanoic acid
CID 176956121
3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[(2-phenylacetyl)amino]propanoic acid
CID 176955943
(2S,3R)-3-hydroxy-3-[4-(2-methoxyacetyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid
CID 176956037
3-hydroxy-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide
CID 175939782
methyl 3-hydroxy-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]butanoylamino]propanoate
CID 177001664
N-[diphenoxyphosphoryl-(4-methoxyphenyl)methyl]-2-morpholin-4-ylacetamide
CID 3302290
N-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 8558327
methyl (2S,3R)-3-hydroxy-3-[4-(2-methoxyethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoate
CID 176955953
1-[2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]piperidine-4-carboxamide
CID 8557491
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-morpholin-4-ylacetamide
CID 2534176
2-[4-(difluoromethoxy)anilino]-N-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]benzamide
CID 55518556
(2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-methylpropanoic acid
CID 94426491

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[[(3S)-3-methoxy-3-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[[(3S)-3-methoxy-3-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid (CID 176955913) is (2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[[(3S)-3-methoxy-3-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[[(3S)-3-methoxy-3-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[[(3S)-3-methoxy-3-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid is CO[C@@H](CC(=O)N[C@H](C(=O)O)[C@H](O)c1ccc(OC(F)F)cc1)NC(=O)CN1CCOCC1.
What is the InChIKey of (2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[[(3S)-3-methoxy-3-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid?
The InChIKey is OKTBIXQMFGXQMU-OKZBNKHCSA-N. The full InChI is InChI=1S/C20H27F2N3O8/c1-31-16(23-15(27)11-25-6-8-32-9-7-25)10-14(26)24-17(19(29)30)18(28)12-2-4-13(5-3-12)33-20(21)22/h2-5,16-18,20,28H,6-11H2,1H3,(H,23,27)(H,24,26)(H,29,30)/t16-,17-,18+/m0/s1.
What are the key properties of (2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[[(3S)-3-methoxy-3-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid?
(2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[[(3S)-3-methoxy-3-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid has a molecular weight of 475.45 g/mol, XLogP of -0.30, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[[(3S)-3-methoxy-3-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 176955913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).