2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]acetic acid

C24H28N2O6 — CID 127034738

IUPAC2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)NCC(=O)O
InChIInChI=1S/C24H28N2O6/c1-24(2,3)32-23(30)26-15-19(13-20(26)22(29)25-14-21(27)28)31-18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12,19-20H,13-15H2,1-3H3,(H,25,29)(H,27,28)/t19-,20-/m0/s1
InChIKeyVSMXUPGNQWGPLM-PMACEKPBSA-N
MW440.50 g/mol
LogP3.31
Rot. Bonds6

About 2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]acetic acid

2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]acetic acid (PubChem CID 127034738) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]acetic acid
PubChem CID127034738
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)NCC(=O)O
InChIInChI=1S/C24H28N2O6/c1-24(2,3)32-23(30)26-15-19(13-20(26)22(29)25-14-21(27)28)31-18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12,19-20H,13-15H2,1-3H3,(H,25,29)(H,27,28)/t19-,20-/m0/s1
InChIKeyVSMXUPGNQWGPLM-PMACEKPBSA-N
XLogP3.31
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]acetic acid (CID 127034738) is 2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]acetic acid is CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]acetic acid?
The InChIKey is VSMXUPGNQWGPLM-PMACEKPBSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-24(2,3)32-23(30)26-15-19(13-20(26)22(29)25-14-21(27)28)31-18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12,19-20H,13-15H2,1-3H3,(H,25,29)(H,27,28)/t19-,20-/m0/s1.
What are the key properties of 2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]acetic acid?
2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]acetic acid has a molecular weight of 440.50 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 127034738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).