(2S)-2-[[3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid

C20H18F6N2O6 — CID 176511229

IUPAC(2S)-2-[[3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid
SMILESNC(Cc1cccc(OC(F)(F)F)c1)C(O)C(=O)N[C@H](C(=O)O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H18F6N2O6/c21-19(22,23)33-12-5-1-3-10(7-12)8-14(27)16(29)17(30)28-15(18(31)32)11-4-2-6-13(9-11)34-20(24,25)26/h1-7,9,14-16,29H,8,27H2,(H,28,30)(H,31,32)/t14?,15-,16?/m0/s1
InChIKeyCKOWWECIAAORCU-PCKAHOCUSA-N
MW496.36 g/mol
LogP2.66
Rot. Bonds9

About (2S)-2-[[3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid

(2S)-2-[[3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid (PubChem CID 176511229) has the molecular formula C20H18F6N2O6 and a molecular weight of 496.36 g/mol. Its IUPAC name is (2S)-2-[[3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[[3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid
PubChem CID176511229
Molecular FormulaC20H18F6N2O6
Molecular Weight496.36 g/mol
Exact Mass496.11
IUPAC Name(2S)-2-[[3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid
SMILESNC(Cc1cccc(OC(F)(F)F)c1)C(O)C(=O)N[C@H](C(=O)O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H18F6N2O6/c21-19(22,23)33-12-5-1-3-10(7-12)8-14(27)16(29)17(30)28-15(18(31)32)11-4-2-6-13(9-11)34-20(24,25)26/h1-7,9,14-16,29H,8,27H2,(H,28,30)(H,31,32)/t14?,15-,16?/m0/s1
InChIKeyCKOWWECIAAORCU-PCKAHOCUSA-N
XLogP2.66
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.36
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R)-3-amino-2-hydroxy-N-[(1S)-2-(hydroxyamino)-2-oxo-1-[3-(trifluoromethoxy)phenyl]ethyl]-4-phenylbutanamide
CID 176511225
(2R)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 172569424
(2S)-2-[[(2S,3R)-4-(3-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 172569492
(2S,3R)-3-amino-2-hydroxy-N-[(R)-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-[3-(trifluoromethoxy)phenyl]methyl]-4-phenylbutanamide
CID 176511232
(2R)-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 96874577
3-amino-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 53441902
2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 107104802
methyl 2-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 131841403
3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethoxy)phenyl]methyl]propanoic acid
CID 22261415
(2R)-2-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 175718270
2-(cyclopropylmethylamino)-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 107104719
(2S,3R)-3-amino-2-hydroxy-N-[2-(methanesulfonamido)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-4-phenylbutanamide
CID 176511227

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid?
The IUPAC name of (2S)-2-[[3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid (CID 176511229) is (2S)-2-[[3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid.
What is the SMILES notation for (2S)-2-[[3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid?
The canonical SMILES for (2S)-2-[[3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid is NC(Cc1cccc(OC(F)(F)F)c1)C(O)C(=O)N[C@H](C(=O)O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of (2S)-2-[[3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid?
The InChIKey is CKOWWECIAAORCU-PCKAHOCUSA-N. The full InChI is InChI=1S/C20H18F6N2O6/c21-19(22,23)33-12-5-1-3-10(7-12)8-14(27)16(29)17(30)28-15(18(31)32)11-4-2-6-13(9-11)34-20(24,25)26/h1-7,9,14-16,29H,8,27H2,(H,28,30)(H,31,32)/t14?,15-,16?/m0/s1.
What are the key properties of (2S)-2-[[3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid?
(2S)-2-[[3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid has a molecular weight of 496.36 g/mol, XLogP of 2.66, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid is sourced from PubChem (CID 176511229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).