(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C18H22N2O6 — CID 54163875

IUPAC(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)On1c(O)ccc1O
InChIInChI=1S/C18H22N2O6/c1-18(2,3)25-17(24)19-13(11-12-7-5-4-6-8-12)16(23)26-20-14(21)9-10-15(20)22/h4-10,13,21-22H,11H2,1-3H3,(H,19,24)/t13-/m0/s1
InChIKeyOQHOADYSDBZLQR-ZDUSSCGKSA-N
MW362.38 g/mol
LogP1.99
Rot. Bonds5

About (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 54163875) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
PubChem CID54163875
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)On1c(O)ccc1O
InChIInChI=1S/C18H22N2O6/c1-18(2,3)25-17(24)19-13(11-12-7-5-4-6-8-12)16(23)26-20-14(21)9-10-15(20)22/h4-10,13,21-22H,11H2,1-3H3,(H,19,24)/t13-/m0/s1
InChIKeyOQHOADYSDBZLQR-ZDUSSCGKSA-N
XLogP1.99
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 54163875) is (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The InChIKey is OQHOADYSDBZLQR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-18(2,3)25-17(24)19-13(11-12-7-5-4-6-8-12)16(23)26-20-14(21)9-10-15(20)22/h4-10,13,21-22H,11H2,1-3H3,(H,19,24)/t13-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 362.38 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 54163875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).