(2S,4R)-1-[(2R)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C18H26N2O5 — CID 175783087

IUPAC(2S,4R)-1-[(2R)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)Oc1ccc(C[C@@H](N)C(=O)N2C[C@H](O)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C18H26N2O5/c1-18(2,3)25-13-6-4-11(5-7-13)8-14(19)16(22)20-10-12(21)9-15(20)17(23)24/h4-7,12,14-15,21H,8-10,19H2,1-3H3,(H,23,24)/t12-,14-,15+/m1/s1
InChIKeySQILCKYGNZJOTC-YUELXQCFSA-N
MW350.42 g/mol
LogP0.78
Rot. Bonds5

About (2S,4R)-1-[(2R)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2R)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 175783087) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2R)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID175783087
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name(2S,4R)-1-[(2R)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)Oc1ccc(C[C@@H](N)C(=O)N2C[C@H](O)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C18H26N2O5/c1-18(2,3)25-13-6-4-11(5-7-13)8-14(19)16(22)20-10-12(21)9-15(20)17(23)24/h4-7,12,14-15,21H,8-10,19H2,1-3H3,(H,23,24)/t12-,14-,15+/m1/s1
InChIKeySQILCKYGNZJOTC-YUELXQCFSA-N
XLogP0.78
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2R)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 175783087) is (2S,4R)-1-[(2R)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2R)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2R)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CC(C)(C)Oc1ccc(C[C@@H](N)C(=O)N2C[C@H](O)C[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S,4R)-1-[(2R)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is SQILCKYGNZJOTC-YUELXQCFSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-18(2,3)25-13-6-4-11(5-7-13)8-14(19)16(22)20-10-12(21)9-15(20)17(23)24/h4-7,12,14-15,21H,8-10,19H2,1-3H3,(H,23,24)/t12-,14-,15+/m1/s1.
What are the key properties of (2S,4R)-1-[(2R)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2R)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 350.42 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2R)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175783087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).