(2R)-3-(4-fluorophenyl)-2-methoxy-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid

C19H27FN2O6 — CID 90948629

IUPAC(2R)-3-(4-fluorophenyl)-2-methoxy-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
SMILESCO[C@@](Cc1ccc(F)cc1)(NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C19H27FN2O6/c1-17(2,3)28-16(26)22-18(4,5)14(23)21-19(27-6,15(24)25)11-12-7-9-13(20)10-8-12/h7-10H,11H2,1-6H3,(H,21,23)(H,22,26)(H,24,25)/t19-/m1/s1
InChIKeyBXDQIHZMBKXYRD-LJQANCHMSA-N
MW398.43 g/mol
LogP2.21
Rot. Bonds7

About (2R)-3-(4-fluorophenyl)-2-methoxy-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid

(2R)-3-(4-fluorophenyl)-2-methoxy-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid (PubChem CID 90948629) has the molecular formula C19H27FN2O6 and a molecular weight of 398.43 g/mol. Its IUPAC name is (2R)-3-(4-fluorophenyl)-2-methoxy-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-fluorophenyl)-2-methoxy-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
PubChem CID90948629
Molecular FormulaC19H27FN2O6
Molecular Weight398.43 g/mol
Exact Mass398.19
IUPAC Name(2R)-3-(4-fluorophenyl)-2-methoxy-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
SMILESCO[C@@](Cc1ccc(F)cc1)(NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C19H27FN2O6/c1-17(2,3)28-16(26)22-18(4,5)14(23)21-19(27-6,15(24)25)11-12-7-9-13(20)10-8-12/h7-10H,11H2,1-6H3,(H,21,23)(H,22,26)(H,24,25)/t19-/m1/s1
InChIKeyBXDQIHZMBKXYRD-LJQANCHMSA-N
XLogP2.21
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899520
tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]carbamate
CID 71089085
3-(4-hydroxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22630288
2-[(4-fluorophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149275
tert-butyl N-[1-amino-4-(4-fluorophenyl)-2-methylbutan-2-yl]carbamate
CID 84730989
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
(2S)-2-benzyl-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 57367743
2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[4-[[4-[[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]methyl]phenyl]diazenyl]benzoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 122219094
tert-butyl N-[1-(4-aminophenyl)-2-methylpropan-2-yl]carbamate
CID 11369088
5-(4-fluorophenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 154959396
methyl (2S)-5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 67370692
tert-butyl N-[(4-fluorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 86280094

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-fluorophenyl)-2-methoxy-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-(4-fluorophenyl)-2-methoxy-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid (CID 90948629) is (2R)-3-(4-fluorophenyl)-2-methoxy-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-(4-fluorophenyl)-2-methoxy-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-(4-fluorophenyl)-2-methoxy-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid is CO[C@@](Cc1ccc(F)cc1)(NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-3-(4-fluorophenyl)-2-methoxy-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid?
The InChIKey is BXDQIHZMBKXYRD-LJQANCHMSA-N. The full InChI is InChI=1S/C19H27FN2O6/c1-17(2,3)28-16(26)22-18(4,5)14(23)21-19(27-6,15(24)25)11-12-7-9-13(20)10-8-12/h7-10H,11H2,1-6H3,(H,21,23)(H,22,26)(H,24,25)/t19-/m1/s1.
What are the key properties of (2R)-3-(4-fluorophenyl)-2-methoxy-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid?
(2R)-3-(4-fluorophenyl)-2-methoxy-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid has a molecular weight of 398.43 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-fluorophenyl)-2-methoxy-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 90948629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).