(2R)-3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C14H17F2NO4 — CID 11335616

IUPAC(2R)-3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](Cc1cc(F)ccc1F)C(=O)O
InChIInChI=1S/C14H17F2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)7-8-6-9(15)4-5-10(8)16/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/t11-/m1/s1
InChIKeyDYSZJZJRRBKIDS-LLVKDONJSA-N
MW301.29 g/mol
LogP2.49
Rot. Bonds4

About (2R)-3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2R)-3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 11335616) has the molecular formula C14H17F2NO4 and a molecular weight of 301.29 g/mol. Its IUPAC name is (2R)-3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID11335616
Molecular FormulaC14H17F2NO4
Molecular Weight301.29 g/mol
Exact Mass301.11
IUPAC Name(2R)-3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](Cc1cc(F)ccc1F)C(=O)O
InChIInChI=1S/C14H17F2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)7-8-6-9(15)4-5-10(8)16/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/t11-/m1/s1
InChIKeyDYSZJZJRRBKIDS-LLVKDONJSA-N
XLogP2.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-Acetyl-L-phenylalanine
CID 74839
Afalanine
CID 2000
Leu-phe
CID 6992310
Val-Phe
CID 6993120
N-Carbamoylphenylalanine
CID 446054
2-{[(Tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
CID 269698
N-oleoyl phenylalanine
CID 52922059
L-alanyl-L-phenylalanine
CID 96814
Glycyl-DL-phenylalanine
CID 97415
N-Acetyl-4-fluorophenylalanine
CID 2733295
N-Methylphenylalanine
CID 6951135
Leucylphenylalanine
CID 259325

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2R)-3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 11335616) is (2R)-3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2R)-3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@H](Cc1cc(F)ccc1F)C(=O)O.
What is the InChIKey of (2R)-3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is DYSZJZJRRBKIDS-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17F2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)7-8-6-9(15)4-5-10(8)16/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/t11-/m1/s1.
What are the key properties of (2R)-3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2R)-3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 301.29 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 11335616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).