(2S)-3-methyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]butanoic acid

C27H34N2O6 — CID 127035101

IUPAC(2S)-3-methyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccc(-c3ccccc3)cc2)CN1C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C27H34N2O6/c1-17(2)23(25(31)32)28-24(30)22-15-21(16-29(22)26(33)35-27(3,4)5)34-20-13-11-19(12-14-20)18-9-7-6-8-10-18/h6-14,17,21-23H,15-16H2,1-5H3,(H,28,30)(H,31,32)/t21-,22-,23-/m0/s1
InChIKeyZCBNJTYGQIARFR-VABKMULXSA-N
MW482.58 g/mol
LogP4.34
Rot. Bonds7

About (2S)-3-methyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]butanoic acid

(2S)-3-methyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]butanoic acid (PubChem CID 127035101) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]butanoic acid
PubChem CID127035101
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Name(2S)-3-methyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccc(-c3ccccc3)cc2)CN1C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C27H34N2O6/c1-17(2)23(25(31)32)28-24(30)22-15-21(16-29(22)26(33)35-27(3,4)5)34-20-13-11-19(12-14-20)18-9-7-6-8-10-18/h6-14,17,21-23H,15-16H2,1-5H3,(H,28,30)(H,31,32)/t21-,22-,23-/m0/s1
InChIKeyZCBNJTYGQIARFR-VABKMULXSA-N
XLogP4.34
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]butanoic acid (CID 127035101) is (2S)-3-methyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]butanoic acid is CC(C)[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccc(-c3ccccc3)cc2)CN1C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]butanoic acid?
The InChIKey is ZCBNJTYGQIARFR-VABKMULXSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-17(2)23(25(31)32)28-24(30)22-15-21(16-29(22)26(33)35-27(3,4)5)34-20-13-11-19(12-14-20)18-9-7-6-8-10-18/h6-14,17,21-23H,15-16H2,1-5H3,(H,28,30)(H,31,32)/t21-,22-,23-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]butanoic acid?
(2S)-3-methyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]butanoic acid has a molecular weight of 482.58 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylphenoxy)pyrrolidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 127035101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).