(3S)-4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C14H22N2O6 — CID 91236424

IUPAC(3S)-4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCc1cc(O)n(C[C@H](CC(=O)O)NC(=O)OC(C)(C)C)c1O
InChIInChI=1S/C14H22N2O6/c1-8-5-10(17)16(12(8)20)7-9(6-11(18)19)15-13(21)22-14(2,3)4/h5,9,17,20H,6-7H2,1-4H3,(H,15,21)(H,18,19)/t9-/m0/s1
InChIKeyKBZQPTZSQRQYCV-VIFPVBQESA-N
MW314.34 g/mol
LogP1.58
Rot. Bonds5

About (3S)-4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(3S)-4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 91236424) has the molecular formula C14H22N2O6 and a molecular weight of 314.34 g/mol. Its IUPAC name is (3S)-4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID91236424
Molecular FormulaC14H22N2O6
Molecular Weight314.34 g/mol
Exact Mass314.15
IUPAC Name(3S)-4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCc1cc(O)n(C[C@H](CC(=O)O)NC(=O)OC(C)(C)C)c1O
InChIInChI=1S/C14H22N2O6/c1-8-5-10(17)16(12(8)20)7-9(6-11(18)19)15-13(21)22-14(2,3)4/h5,9,17,20H,6-7H2,1-4H3,(H,15,21)(H,18,19)/t9-/m0/s1
InChIKeyKBZQPTZSQRQYCV-VIFPVBQESA-N
XLogP1.58
TPSA121.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (3S)-4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 91236424) is (3S)-4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (3S)-4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (3S)-4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is Cc1cc(O)n(C[C@H](CC(=O)O)NC(=O)OC(C)(C)C)c1O.
What is the InChIKey of (3S)-4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is KBZQPTZSQRQYCV-VIFPVBQESA-N. The full InChI is InChI=1S/C14H22N2O6/c1-8-5-10(17)16(12(8)20)7-9(6-11(18)19)15-13(21)22-14(2,3)4/h5,9,17,20H,6-7H2,1-4H3,(H,15,21)(H,18,19)/t9-/m0/s1.
What are the key properties of (3S)-4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(3S)-4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 314.34 g/mol, XLogP of 1.58, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 91236424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).