(2S)-2-amino-2-benzyl-3-(2,5-dihydroxypyrrol-1-yl)butanedioic acid

C15H16N2O6 — CID 54093664

IUPAC(2S)-2-amino-2-benzyl-3-(2,5-dihydroxypyrrol-1-yl)butanedioic acid
SMILESN[C@](Cc1ccccc1)(C(=O)O)C(C(=O)O)n1c(O)ccc1O
InChIInChI=1S/C15H16N2O6/c16-15(14(22)23,8-9-4-2-1-3-5-9)12(13(20)21)17-10(18)6-7-11(17)19/h1-7,12,18-19H,8,16H2,(H,20,21)(H,22,23)/t12?,15-/m0/s1
InChIKeyMVPKOPSBDOPUGA-CVRLYYSRSA-N
MW320.30 g/mol
LogP0.55
Rot. Bonds6

About (2S)-2-amino-2-benzyl-3-(2,5-dihydroxypyrrol-1-yl)butanedioic acid

(2S)-2-amino-2-benzyl-3-(2,5-dihydroxypyrrol-1-yl)butanedioic acid (PubChem CID 54093664) has the molecular formula C15H16N2O6 and a molecular weight of 320.30 g/mol. Its IUPAC name is (2S)-2-amino-2-benzyl-3-(2,5-dihydroxypyrrol-1-yl)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-benzyl-3-(2,5-dihydroxypyrrol-1-yl)butanedioic acid
PubChem CID54093664
Molecular FormulaC15H16N2O6
Molecular Weight320.30 g/mol
Exact Mass320.10
IUPAC Name(2S)-2-amino-2-benzyl-3-(2,5-dihydroxypyrrol-1-yl)butanedioic acid
SMILESN[C@](Cc1ccccc1)(C(=O)O)C(C(=O)O)n1c(O)ccc1O
InChIInChI=1S/C15H16N2O6/c16-15(14(22)23,8-9-4-2-1-3-5-9)12(13(20)21)17-10(18)6-7-11(17)19/h1-7,12,18-19H,8,16H2,(H,20,21)(H,22,23)/t12?,15-/m0/s1
InChIKeyMVPKOPSBDOPUGA-CVRLYYSRSA-N
XLogP0.55
TPSA146.01 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 50.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-benzyl-3-(2,5-dihydroxypyrrol-1-yl)butanedioic acid?
The IUPAC name of (2S)-2-amino-2-benzyl-3-(2,5-dihydroxypyrrol-1-yl)butanedioic acid (CID 54093664) is (2S)-2-amino-2-benzyl-3-(2,5-dihydroxypyrrol-1-yl)butanedioic acid.
What is the SMILES notation for (2S)-2-amino-2-benzyl-3-(2,5-dihydroxypyrrol-1-yl)butanedioic acid?
The canonical SMILES for (2S)-2-amino-2-benzyl-3-(2,5-dihydroxypyrrol-1-yl)butanedioic acid is N[C@](Cc1ccccc1)(C(=O)O)C(C(=O)O)n1c(O)ccc1O.
What is the InChIKey of (2S)-2-amino-2-benzyl-3-(2,5-dihydroxypyrrol-1-yl)butanedioic acid?
The InChIKey is MVPKOPSBDOPUGA-CVRLYYSRSA-N. The full InChI is InChI=1S/C15H16N2O6/c16-15(14(22)23,8-9-4-2-1-3-5-9)12(13(20)21)17-10(18)6-7-11(17)19/h1-7,12,18-19H,8,16H2,(H,20,21)(H,22,23)/t12?,15-/m0/s1.
What are the key properties of (2S)-2-amino-2-benzyl-3-(2,5-dihydroxypyrrol-1-yl)butanedioic acid?
(2S)-2-amino-2-benzyl-3-(2,5-dihydroxypyrrol-1-yl)butanedioic acid has a molecular weight of 320.30 g/mol, XLogP of 0.55, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-benzyl-3-(2,5-dihydroxypyrrol-1-yl)butanedioic acid is sourced from PubChem (CID 54093664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).