(2,5-dihydroxypyrrol-1-yl) (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C14H21N3O7 — CID 54565403

IUPAC(2,5-dihydroxypyrrol-1-yl) (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)On1c(O)ccc1O
InChIInChI=1S/C14H21N3O7/c1-14(2,3)23-13(22)16-8(4-5-9(15)18)12(21)24-17-10(19)6-7-11(17)20/h6-8,19-20H,4-5H2,1-3H3,(H2,15,18)(H,16,22)/t8-/m0/s1
InChIKeyZTLRBDYNCAINQV-QMMMGPOBSA-N
MW343.34 g/mol
LogP0.01
Rot. Bonds6

About (2,5-dihydroxypyrrol-1-yl) (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

(2,5-dihydroxypyrrol-1-yl) (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 54565403) has the molecular formula C14H21N3O7 and a molecular weight of 343.34 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
PubChem CID54565403
Molecular FormulaC14H21N3O7
Molecular Weight343.34 g/mol
Exact Mass343.14
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)On1c(O)ccc1O
InChIInChI=1S/C14H21N3O7/c1-14(2,3)23-13(22)16-8(4-5-9(15)18)12(21)24-17-10(19)6-7-11(17)20/h6-8,19-20H,4-5H2,1-3H3,(H2,15,18)(H,16,22)/t8-/m0/s1
InChIKeyZTLRBDYNCAINQV-QMMMGPOBSA-N
XLogP0.01
TPSA153.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 54565403) is (2,5-dihydroxypyrrol-1-yl) (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The InChIKey is ZTLRBDYNCAINQV-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H21N3O7/c1-14(2,3)23-13(22)16-8(4-5-9(15)18)12(21)24-17-10(19)6-7-11(17)20/h6-8,19-20H,4-5H2,1-3H3,(H2,15,18)(H,16,22)/t8-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
(2,5-dihydroxypyrrol-1-yl) (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 343.34 g/mol, XLogP of 0.01, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 54565403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).