(2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxycarbonylamino]pentanoate

C17H28N2O7 — CID 90903140

IUPAC(2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxycarbonylamino]pentanoate
SMILESCC(C)C[C@H](NC(=O)OCCOC(C)(C)C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C17H28N2O7/c1-11(2)10-12(15(22)26-19-13(20)6-7-14(19)21)18-16(23)24-8-9-25-17(3,4)5/h6-7,11-12,20-21H,8-10H2,1-5H3,(H,18,23)/t12-/m0/s1
InChIKeyFXBDKPLTMGHMNH-LBPRGKRZSA-N
MW372.42 g/mol
LogP1.81
Rot. Bonds8

About (2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxycarbonylamino]pentanoate

(2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxycarbonylamino]pentanoate (PubChem CID 90903140) has the molecular formula C17H28N2O7 and a molecular weight of 372.42 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxycarbonylamino]pentanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxycarbonylamino]pentanoate
PubChem CID90903140
Molecular FormulaC17H28N2O7
Molecular Weight372.42 g/mol
Exact Mass372.19
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxycarbonylamino]pentanoate
SMILESCC(C)C[C@H](NC(=O)OCCOC(C)(C)C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C17H28N2O7/c1-11(2)10-12(15(22)26-19-13(20)6-7-14(19)21)18-16(23)24-8-9-25-17(3,4)5/h6-7,11-12,20-21H,8-10H2,1-5H3,(H,18,23)/t12-/m0/s1
InChIKeyFXBDKPLTMGHMNH-LBPRGKRZSA-N
XLogP1.81
TPSA119.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 54565824
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 53653351
(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]acetate
CID 53690615
(2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-methylpentanoate
CID 53696439
17-[[(2S)-1-(2,5-dihydroxypyrrol-1-yl)oxy-1-oxopropan-2-yl]carbamoyl]pentatriacontan-18-yl octadecanoate
CID 53735171
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-methylbutanoate
CID 53772197
1-O-(2,5-dihydroxypyrrol-1-yl) 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 53793902
(2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53795865
(2R)-4-(2,5-dihydroxypyrrol-1-yl)oxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 53808918
(2,5-Dihydroxypyrrol-1-yl) 2-(prop-2-enoylamino)hexanoate
CID 53829520
(2,5-Dihydroxypyrrol-1-yl) 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]acetate
CID 53925778
(2,5-dihydroxypyrrol-1-yl) (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 53954343

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxycarbonylamino]pentanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxycarbonylamino]pentanoate (CID 90903140) is (2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxycarbonylamino]pentanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxycarbonylamino]pentanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxycarbonylamino]pentanoate is CC(C)C[C@H](NC(=O)OCCOC(C)(C)C)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxycarbonylamino]pentanoate?
The InChIKey is FXBDKPLTMGHMNH-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H28N2O7/c1-11(2)10-12(15(22)26-19-13(20)6-7-14(19)21)18-16(23)24-8-9-25-17(3,4)5/h6-7,11-12,20-21H,8-10H2,1-5H3,(H,18,23)/t12-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxycarbonylamino]pentanoate?
(2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxycarbonylamino]pentanoate has a molecular weight of 372.42 g/mol, XLogP of 1.81, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxycarbonylamino]pentanoate is sourced from PubChem (CID 90903140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).