(S)-2-((tert-butoxycarbonyl)amino)-3-(4'-methyl-[1,1'-biphenyl]-4-yl)propanoic acid

C21H25NO4 — CID 154814740

IUPAC(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC1=CC=C(C=C1)C2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H25NO4/c1-14-5-9-16(10-6-14)17-11-7-15(8-12-17)13-18(19(23)24)22-20(25)26-21(2,3)4/h5-12,18H,13H2,1-4H3,(H,22,25)(H,23,24)/t18-/m0/s1
InChIKeyOGAUVRUXHDHTKZ-SFHVURJKSA-N
MW355.40 g/mol
LogP4.50
Rot. Bonds7

About (S)-2-((tert-butoxycarbonyl)amino)-3-(4'-methyl-[1,1'-biphenyl]-4-yl)propanoic acid

(S)-2-((tert-butoxycarbonyl)amino)-3-(4'-methyl-[1,1'-biphenyl]-4-yl)propanoic acid (PubChem CID 154814740) has the molecular formula C21H25NO4 and a molecular weight of 355.40 g/mol. Its IUPAC name is (2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(S)-2-((tert-butoxycarbonyl)amino)-3-(4'-methyl-[1,1'-biphenyl]-4-yl)propanoic acid
PubChem CID154814740
Molecular FormulaC21H25NO4
Molecular Weight355.40 g/mol
Exact Mass355.18
IUPAC Name(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC1=CC=C(C=C1)C2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H25NO4/c1-14-5-9-16(10-6-14)17-11-7-15(8-12-17)13-18(19(23)24)22-20(25)26-21(2,3)4/h5-12,18H,13H2,1-4H3,(H,22,25)(H,23,24)/t18-/m0/s1
InChIKeyOGAUVRUXHDHTKZ-SFHVURJKSA-N
XLogP4.50
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity469

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (S)-2-((tert-butoxycarbonyl)amino)-3-(4'-methyl-[1,1'-biphenyl]-4-yl)propanoic acid?
The IUPAC name of (S)-2-((tert-butoxycarbonyl)amino)-3-(4'-methyl-[1,1'-biphenyl]-4-yl)propanoic acid (CID 154814740) is (2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (S)-2-((tert-butoxycarbonyl)amino)-3-(4'-methyl-[1,1'-biphenyl]-4-yl)propanoic acid?
The canonical SMILES for (S)-2-((tert-butoxycarbonyl)amino)-3-(4'-methyl-[1,1'-biphenyl]-4-yl)propanoic acid is CC1=CC=C(C=C1)C2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (S)-2-((tert-butoxycarbonyl)amino)-3-(4'-methyl-[1,1'-biphenyl]-4-yl)propanoic acid?
The InChIKey is OGAUVRUXHDHTKZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25NO4/c1-14-5-9-16(10-6-14)17-11-7-15(8-12-17)13-18(19(23)24)22-20(25)26-21(2,3)4/h5-12,18H,13H2,1-4H3,(H,22,25)(H,23,24)/t18-/m0/s1.
What are the key properties of (S)-2-((tert-butoxycarbonyl)amino)-3-(4'-methyl-[1,1'-biphenyl]-4-yl)propanoic acid?
(S)-2-((tert-butoxycarbonyl)amino)-3-(4'-methyl-[1,1'-biphenyl]-4-yl)propanoic acid has a molecular weight of 355.40 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-2-((tert-butoxycarbonyl)amino)-3-(4'-methyl-[1,1'-biphenyl]-4-yl)propanoic acid is sourced from PubChem (CID 154814740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).