(2S)-3-[3-(3-bromophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C20H22BrNO4 — CID 178056781

IUPAC(2S)-3-[3-(3-bromophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccc(-c2cccc(Br)c2)c1)C(=O)O
InChIInChI=1S/C20H22BrNO4/c1-20(2,3)26-19(25)22-17(18(23)24)11-13-6-4-7-14(10-13)15-8-5-9-16(21)12-15/h4-10,12,17H,11H2,1-3H3,(H,22,25)(H,23,24)/t17-/m0/s1
InChIKeyMGHOFGCYKQXFCF-KRWDZBQOSA-N
MW420.30 g/mol
LogP4.64
Rot. Bonds5

About (2S)-3-[3-(3-bromophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[3-(3-bromophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 178056781) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is (2S)-3-[3-(3-bromophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-(3-bromophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID178056781
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC Name(2S)-3-[3-(3-bromophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccc(-c2cccc(Br)c2)c1)C(=O)O
InChIInChI=1S/C20H22BrNO4/c1-20(2,3)26-19(25)22-17(18(23)24)11-13-6-4-7-14(10-13)15-8-5-9-16(21)12-15/h4-10,12,17H,11H2,1-3H3,(H,22,25)(H,23,24)/t17-/m0/s1
InChIKeyMGHOFGCYKQXFCF-KRWDZBQOSA-N
XLogP4.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-[3-(3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815442
(2S)-3-[3-(4-hydroxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815456
(2S)-3-[3-(4-methoxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815453
tert-butyl N-[1-amino-3-(3-bromophenyl)-1-oxopropan-2-yl]carbamate
CID 12831198
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(3-phenylmethoxyphenyl)phenyl]propanoic acid
CID 154815446
3-[5-(3-bromophenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880901
3-[3-(aminomethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22309163
(2R)-3-(3-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 163355440
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
(2S)-3-(3-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 178201659
3-[4-(3-bromophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880494
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-(3-bromophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-[3-(3-bromophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 178056781) is (2S)-3-[3-(3-bromophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[3-(3-bromophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[3-(3-bromophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1cccc(-c2cccc(Br)c2)c1)C(=O)O.
What is the InChIKey of (2S)-3-[3-(3-bromophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is MGHOFGCYKQXFCF-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-20(2,3)26-19(25)22-17(18(23)24)11-13-6-4-7-14(10-13)15-8-5-9-16(21)12-15/h4-10,12,17H,11H2,1-3H3,(H,22,25)(H,23,24)/t17-/m0/s1.
What are the key properties of (2S)-3-[3-(3-bromophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-[3-(3-bromophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 420.30 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-(3-bromophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 178056781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).