(2S)-2-amino-2-(4-fluorophenyl)acetic acid;tert-butyl N-[(1S)-1-(4-fluorophenyl)-3-(1-methoxy-2,3-dihydro-1H-inden-2-yl)-2-oxopropyl]carbamate;(2S)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C45H52F3N3O10 — CID 158948041

IUPAC(2S)-2-amino-2-(4-fluorophenyl)acetic acid;tert-butyl N-[(1S)-1-(4-fluorophenyl)-3-(1-methoxy-2,3-dihydro-1H-inden-2-yl)-2-oxopropyl]carbamate;(2S)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccc(F)cc1.COC1c2ccccc2CC1CC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccc(F)cc1.N[C@H](C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C24H28FNO4.C13H16FNO4.C8H8FNO2/c1-24(2,3)30-23(28)26-21(15-9-11-18(25)12-10-15)20(27)14-17-13-16-7-5-6-8-19(16)22(17)29-4;1-13(2,3)19-12(18)15-10(11(16)17)8-4-6-9(14)7-5-8;9-6-3-1-5(2-4-6)7(10)8(11)12/h5-12,17,21-22H,13-14H2,1-4H3,(H,26,28);4-7,10H,1-3H3,(H,15,18)(H,16,17);1-4,7H,10H2,(H,11,12)/t17?,21-,22?;10-;7-/m000/s1
InChIKeyJLBNUGHXBWRTOX-SONGEENDSA-N
MW851.92 g/mol
LogP8.30
Rot. Bonds11

About (2S)-2-amino-2-(4-fluorophenyl)acetic acid;tert-butyl N-[(1S)-1-(4-fluorophenyl)-3-(1-methoxy-2,3-dihydro-1H-inden-2-yl)-2-oxopropyl]carbamate;(2S)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

(2S)-2-amino-2-(4-fluorophenyl)acetic acid;tert-butyl N-[(1S)-1-(4-fluorophenyl)-3-(1-methoxy-2,3-dihydro-1H-inden-2-yl)-2-oxopropyl]carbamate;(2S)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 158948041) has the molecular formula C45H52F3N3O10 and a molecular weight of 851.92 g/mol. Its IUPAC name is (2S)-2-amino-2-(4-fluorophenyl)acetic acid;tert-butyl N-[(1S)-1-(4-fluorophenyl)-3-(1-methoxy-2,3-dihydro-1H-inden-2-yl)-2-oxopropyl]carbamate;(2S)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(4-fluorophenyl)acetic acid;tert-butyl N-[(1S)-1-(4-fluorophenyl)-3-(1-methoxy-2,3-dihydro-1H-inden-2-yl)-2-oxopropyl]carbamate;(2S)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID158948041
Molecular FormulaC45H52F3N3O10
Molecular Weight851.92 g/mol
Exact Mass851.36
IUPAC Name(2S)-2-amino-2-(4-fluorophenyl)acetic acid;tert-butyl N-[(1S)-1-(4-fluorophenyl)-3-(1-methoxy-2,3-dihydro-1H-inden-2-yl)-2-oxopropyl]carbamate;(2S)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccc(F)cc1.COC1c2ccccc2CC1CC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccc(F)cc1.N[C@H](C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C24H28FNO4.C13H16FNO4.C8H8FNO2/c1-24(2,3)30-23(28)26-21(15-9-11-18(25)12-10-15)20(27)14-17-13-16-7-5-6-8-19(16)22(17)29-4;1-13(2,3)19-12(18)15-10(11(16)17)8-4-6-9(14)7-5-8;9-6-3-1-5(2-4-6)7(10)8(11)12/h5-12,17,21-22H,13-14H2,1-4H3,(H,26,28);4-7,10H,1-3H3,(H,15,18)(H,16,17);1-4,7H,10H2,(H,11,12)/t17?,21-,22?;10-;7-/m000/s1
InChIKeyJLBNUGHXBWRTOX-SONGEENDSA-N
XLogP8.30
TPSA203.58 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.92
LogP ≤ 58.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S)-2-amino-2-(4-fluorophenyl)acetic acid;tert-butyl N-[(1S)-1-(4-fluorophenyl)-3-(1-methoxy-2,3-dihydro-1H-inden-2-yl)-2-oxopropyl]carbamate;(2S)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid with MolForge

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Related Compounds

N-[(1S)-1-(4-fluorophenyl)-3-[(2R)-1-methoxy-2,3-dihydro-1H-inden-2-yl]-2-oxopropyl]oxane-4-carboxamide
CID 161341798
(3S)-3-(4-fluorophenyl)-1-(1-methoxy-2,3-dihydro-1H-inden-2-yl)pentan-2-one
CID 160953531
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
tert-butyl N-[(1R,2R)-2-(4-hydroxy-2-oxo-3-phenylbutyl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 160671581
tert-butyl N-[(1R,2R)-2-(4-hydroxy-2-oxo-3-phenylbutyl)-2,3-dihydro-1H-inden-1-yl]carbamate;3-hydroxy-2-phenylpropanoic acid
CID 160671580
prop-2-ynyl (2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 46703414
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378
tert-butyl N-[(1S)-3-hydroxy-2-oxo-1-phenylpropyl]carbamate
CID 91260238
tert-butyl N-[(1S)-1-(4-fluorophenyl)-2,2-dimethyl-3-oxo-3-phenylpropyl]carbamate
CID 134954977
(2S)-2-amino-N-[(1R,2R)-1-ethoxy-2,3-dihydro-1H-inden-2-yl]-2-(4-fluorophenyl)acetamide
CID 130277377
(3R)-3-(4-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 125458102
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 25417845

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(4-fluorophenyl)acetic acid;tert-butyl N-[(1S)-1-(4-fluorophenyl)-3-(1-methoxy-2,3-dihydro-1H-inden-2-yl)-2-oxopropyl]carbamate;(2S)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of (2S)-2-amino-2-(4-fluorophenyl)acetic acid;tert-butyl N-[(1S)-1-(4-fluorophenyl)-3-(1-methoxy-2,3-dihydro-1H-inden-2-yl)-2-oxopropyl]carbamate;(2S)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 158948041) is (2S)-2-amino-2-(4-fluorophenyl)acetic acid;tert-butyl N-[(1S)-1-(4-fluorophenyl)-3-(1-methoxy-2,3-dihydro-1H-inden-2-yl)-2-oxopropyl]carbamate;(2S)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for (2S)-2-amino-2-(4-fluorophenyl)acetic acid;tert-butyl N-[(1S)-1-(4-fluorophenyl)-3-(1-methoxy-2,3-dihydro-1H-inden-2-yl)-2-oxopropyl]carbamate;(2S)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for (2S)-2-amino-2-(4-fluorophenyl)acetic acid;tert-butyl N-[(1S)-1-(4-fluorophenyl)-3-(1-methoxy-2,3-dihydro-1H-inden-2-yl)-2-oxopropyl]carbamate;(2S)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccc(F)cc1.COC1c2ccccc2CC1CC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccc(F)cc1.N[C@H](C(=O)O)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-amino-2-(4-fluorophenyl)acetic acid;tert-butyl N-[(1S)-1-(4-fluorophenyl)-3-(1-methoxy-2,3-dihydro-1H-inden-2-yl)-2-oxopropyl]carbamate;(2S)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is JLBNUGHXBWRTOX-SONGEENDSA-N. The full InChI is InChI=1S/C24H28FNO4.C13H16FNO4.C8H8FNO2/c1-24(2,3)30-23(28)26-21(15-9-11-18(25)12-10-15)20(27)14-17-13-16-7-5-6-8-19(16)22(17)29-4;1-13(2,3)19-12(18)15-10(11(16)17)8-4-6-9(14)7-5-8;9-6-3-1-5(2-4-6)7(10)8(11)12/h5-12,17,21-22H,13-14H2,1-4H3,(H,26,28);4-7,10H,1-3H3,(H,15,18)(H,16,17);1-4,7H,10H2,(H,11,12)/t17?,21-,22?;10-;7-/m000/s1.
What are the key properties of (2S)-2-amino-2-(4-fluorophenyl)acetic acid;tert-butyl N-[(1S)-1-(4-fluorophenyl)-3-(1-methoxy-2,3-dihydro-1H-inden-2-yl)-2-oxopropyl]carbamate;(2S)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
(2S)-2-amino-2-(4-fluorophenyl)acetic acid;tert-butyl N-[(1S)-1-(4-fluorophenyl)-3-(1-methoxy-2,3-dihydro-1H-inden-2-yl)-2-oxopropyl]carbamate;(2S)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 851.92 g/mol, XLogP of 8.30, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(4-fluorophenyl)acetic acid;tert-butyl N-[(1S)-1-(4-fluorophenyl)-3-(1-methoxy-2,3-dihydro-1H-inden-2-yl)-2-oxopropyl]carbamate;(2S)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 158948041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).